 Entering Gaussian System, Link 0=g09
 Input=ala_RR_Trans_Neu_CuCl_2.com
 Output=ala_RR_Trans_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-5090.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      5091.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
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 Rights clause in FAR 52.227-19.
  
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 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                26-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jul 26 15:21:03 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 --------------------------------------
 Ala_RR_Trans_Neu_CuCl_2 from SS config
 --------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.33866  -1.18963  -0.36308 
 C                    -2.81953  -0.18779   0.66591 
 C                    -3.78333   0.80565   0.01626 
 H                    -3.29389   1.36389  -0.77568 
 H                    -4.13636   1.50007   0.77102 
 H                    -4.64674   0.29863  -0.39957 
 N                    -1.62939   0.49727   1.19242 
 H                    -2.85102   0.13766  -0.44062 
 H                    -1.31364   0.0498    2.04289 
 H                    -1.84896   1.45151   1.43953 
 O                    -3.12988  -2.15453  -0.74146 
 H                    -3.95981  -2.1905   -0.25964 
 O                    -1.23694  -1.09375  -0.87327 
 H                     3.23663   1.2975    0.11464 
 C                     3.66014   0.49446  -0.47911 
 O                     1.15514  -0.96369   1.13435 
 H                     1.67586   0.72808  -1.95406 
 H                     3.98709   0.89496  -1.43287 
 H                     4.53119   0.09934   0.03185 
 C                     2.21075  -1.22183   0.59945 
 H                     1.03156  -0.75496  -2.00545 
 N                     1.42373  -0.06377  -1.38024 
 C                     2.62535  -0.60361  -0.72266 
 H                     3.84466  -2.21347   0.68195 
 O                     3.05257  -2.03459   1.19383 
 H                     2.17445   0.26138   0.03352 
 Cu                   -0.06133   0.44504  -0.09559 
 Cl                    0.48954   2.64848   0.10018 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          16           1           1           1          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           1           0           1           0           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14          12           1          16           1          63          35
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           2           0           1           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Mon Jul 26 15:21:04 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5145         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3039         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.2179         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.529          calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4707         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.1538         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0855         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0847         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.0842         calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.2346         calculate D2E/DX2 analytically  !
 ! R11   R(7,9)                  1.0115         calculate D2E/DX2 analytically  !
 ! R12   R(7,10)                 1.0099         calculate D2E/DX2 analytically  !
 ! R13   R(7,27)                 2.0299         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                0.9603         calculate D2E/DX2 analytically  !
 ! R15   R(13,27)                2.0868         calculate D2E/DX2 analytically  !
 ! R16   R(14,15)                1.0848         calculate D2E/DX2 analytically  !
 ! R17   R(15,18)                1.0849         calculate D2E/DX2 analytically  !
 ! R18   R(15,19)                1.0844         calculate D2E/DX2 analytically  !
 ! R19   R(15,23)                1.5284         calculate D2E/DX2 analytically  !
 ! R20   R(16,20)                1.2112         calculate D2E/DX2 analytically  !
 ! R21   R(17,22)                1.0099         calculate D2E/DX2 analytically  !
 ! R22   R(20,23)                1.5173         calculate D2E/DX2 analytically  !
 ! R23   R(20,25)                1.3125         calculate D2E/DX2 analytically  !
 ! R24   R(21,22)                1.0112         calculate D2E/DX2 analytically  !
 ! R25   R(22,23)                1.4723         calculate D2E/DX2 analytically  !
 ! R26   R(22,27)                2.0285         calculate D2E/DX2 analytically  !
 ! R27   R(23,26)                1.2342         calculate D2E/DX2 analytically  !
 ! R28   R(24,25)                0.9599         calculate D2E/DX2 analytically  !
 ! R29   R(27,28)                2.2797         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.6036         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.3162         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            119.0524         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              109.9534         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.1229         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)               62.8499         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              111.0729         calculate D2E/DX2 analytically  !
 ! A8    A(7,2,8)              103.5341         calculate D2E/DX2 analytically  !
 ! A9    A(2,3,4)              111.0936         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,5)              108.9941         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,6)              111.1676         calculate D2E/DX2 analytically  !
 ! A12   A(4,3,5)              108.9755         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,6)              108.6477         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,8)               70.596          calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              107.8836         calculate D2E/DX2 analytically  !
 ! A16   A(5,3,8)              148.1792         calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              101.9128         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,9)              110.3367         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,10)             110.5973         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,27)             112.7043         calculate D2E/DX2 analytically  !
 ! A21   A(9,7,10)             106.268          calculate D2E/DX2 analytically  !
 ! A22   A(9,7,27)             106.3181         calculate D2E/DX2 analytically  !
 ! A23   A(10,7,27)            110.3363         calculate D2E/DX2 analytically  !
 ! A24   A(1,11,12)            113.9869         calculate D2E/DX2 analytically  !
 ! A25   A(1,13,27)            114.3025         calculate D2E/DX2 analytically  !
 ! A26   A(14,15,18)           108.9997         calculate D2E/DX2 analytically  !
 ! A27   A(14,15,19)           108.9913         calculate D2E/DX2 analytically  !
 ! A28   A(14,15,23)           110.7782         calculate D2E/DX2 analytically  !
 ! A29   A(18,15,19)           107.8592         calculate D2E/DX2 analytically  !
 ! A30   A(18,15,23)           109.2193         calculate D2E/DX2 analytically  !
 ! A31   A(19,15,23)           110.9255         calculate D2E/DX2 analytically  !
 ! A32   A(16,20,23)           122.4205         calculate D2E/DX2 analytically  !
 ! A33   A(16,20,25)           119.4053         calculate D2E/DX2 analytically  !
 ! A34   A(23,20,25)           118.1439         calculate D2E/DX2 analytically  !
 ! A35   A(17,22,21)           106.3489         calculate D2E/DX2 analytically  !
 ! A36   A(17,22,23)           109.7255         calculate D2E/DX2 analytically  !
 ! A37   A(17,22,27)           110.24           calculate D2E/DX2 analytically  !
 ! A38   A(21,22,23)           110.0022         calculate D2E/DX2 analytically  !
 ! A39   A(21,22,27)           106.2068         calculate D2E/DX2 analytically  !
 ! A40   A(23,22,27)           113.9929         calculate D2E/DX2 analytically  !
 ! A41   A(15,23,20)           109.8098         calculate D2E/DX2 analytically  !
 ! A42   A(15,23,22)           111.1197         calculate D2E/DX2 analytically  !
 ! A43   A(15,23,26)            69.2797         calculate D2E/DX2 analytically  !
 ! A44   A(20,23,22)           108.3951         calculate D2E/DX2 analytically  !
 ! A45   A(20,23,26)            69.6264         calculate D2E/DX2 analytically  !
 ! A46   A(22,23,26)            73.6509         calculate D2E/DX2 analytically  !
 ! A47   A(20,25,24)           113.7768         calculate D2E/DX2 analytically  !
 ! A48   A(7,27,13)             79.6451         calculate D2E/DX2 analytically  !
 ! A49   A(7,27,28)             96.16           calculate D2E/DX2 analytically  !
 ! A50   A(13,27,22)            89.5107         calculate D2E/DX2 analytically  !
 ! A51   A(13,27,28)           151.7472         calculate D2E/DX2 analytically  !
 ! A52   A(22,27,28)            96.8877         calculate D2E/DX2 analytically  !
 ! A53   L(7,27,22,13,-1)      169.1559         calculate D2E/DX2 analytically  !
 ! A54   L(7,27,22,13,-2)      187.4458         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -76.2994         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           162.8963         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)          -100.3725         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           101.7626         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -19.0416         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)            77.6895         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -5.0232         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)         176.8706         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,27)            4.6728         calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,27)        -177.2547         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            -61.2765         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)            178.6333         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)             59.8464         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             57.1196         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -62.9705         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            178.2426         calculate D2E/DX2 analytically  !
 ! D17   D(1,2,7,9)            -94.9409         calculate D2E/DX2 analytically  !
 ! D18   D(1,2,7,10)           147.772          calculate D2E/DX2 analytically  !
 ! D19   D(1,2,7,27)            23.7375         calculate D2E/DX2 analytically  !
 ! D20   D(3,2,7,9)            144.9674         calculate D2E/DX2 analytically  !
 ! D21   D(3,2,7,10)            27.6803         calculate D2E/DX2 analytically  !
 ! D22   D(3,2,7,27)           -96.3541         calculate D2E/DX2 analytically  !
 ! D23   D(8,2,7,9)           -160.2975         calculate D2E/DX2 analytically  !
 ! D24   D(8,2,7,10)            82.4154         calculate D2E/DX2 analytically  !
 ! D25   D(8,2,7,27)           -41.6191         calculate D2E/DX2 analytically  !
 ! D26   D(2,7,27,13)          -17.9307         calculate D2E/DX2 analytically  !
 ! D27   D(2,7,27,28)          133.8242         calculate D2E/DX2 analytically  !
 ! D28   D(9,7,27,13)          103.069          calculate D2E/DX2 analytically  !
 ! D29   D(9,7,27,28)         -105.176          calculate D2E/DX2 analytically  !
 ! D30   D(10,7,27,13)        -142.1091         calculate D2E/DX2 analytically  !
 ! D31   D(10,7,27,28)           9.6459         calculate D2E/DX2 analytically  !
 ! D32   D(1,13,27,7)            7.633          calculate D2E/DX2 analytically  !
 ! D33   D(1,13,27,22)        -179.8128         calculate D2E/DX2 analytically  !
 ! D34   D(1,13,27,28)         -76.076          calculate D2E/DX2 analytically  !
 ! D35   D(14,15,23,20)        -62.7898         calculate D2E/DX2 analytically  !
 ! D36   D(14,15,23,22)         57.1247         calculate D2E/DX2 analytically  !
 ! D37   D(14,15,23,26)         -4.9228         calculate D2E/DX2 analytically  !
 ! D38   D(18,15,23,20)        177.1415         calculate D2E/DX2 analytically  !
 ! D39   D(18,15,23,22)        -62.9441         calculate D2E/DX2 analytically  !
 ! D40   D(18,15,23,26)       -124.9916         calculate D2E/DX2 analytically  !
 ! D41   D(19,15,23,20)         58.3899         calculate D2E/DX2 analytically  !
 ! D42   D(19,15,23,22)        178.3043         calculate D2E/DX2 analytically  !
 ! D43   D(19,15,23,26)        116.2568         calculate D2E/DX2 analytically  !
 ! D44   D(16,20,23,15)        103.462          calculate D2E/DX2 analytically  !
 ! D45   D(16,20,23,22)        -18.0984         calculate D2E/DX2 analytically  !
 ! D46   D(16,20,23,26)         45.8011         calculate D2E/DX2 analytically  !
 ! D47   D(25,20,23,15)        -74.5232         calculate D2E/DX2 analytically  !
 ! D48   D(25,20,23,22)        163.9164         calculate D2E/DX2 analytically  !
 ! D49   D(25,20,23,26)       -132.184          calculate D2E/DX2 analytically  !
 ! D50   D(16,20,25,24)        177.4168         calculate D2E/DX2 analytically  !
 ! D51   D(23,20,25,24)         -4.5355         calculate D2E/DX2 analytically  !
 ! D52   D(17,22,23,15)         29.6058         calculate D2E/DX2 analytically  !
 ! D53   D(17,22,23,20)        150.3576         calculate D2E/DX2 analytically  !
 ! D54   D(17,22,23,26)         89.0368         calculate D2E/DX2 analytically  !
 ! D55   D(21,22,23,15)        146.2692         calculate D2E/DX2 analytically  !
 ! D56   D(21,22,23,20)        -92.979          calculate D2E/DX2 analytically  !
 ! D57   D(21,22,23,26)       -154.2999         calculate D2E/DX2 analytically  !
 ! D58   D(27,22,23,15)        -94.5789         calculate D2E/DX2 analytically  !
 ! D59   D(27,22,23,20)         26.1729         calculate D2E/DX2 analytically  !
 ! D60   D(27,22,23,26)        -35.1479         calculate D2E/DX2 analytically  !
 ! D61   D(17,22,27,13)        122.931          calculate D2E/DX2 analytically  !
 ! D62   D(17,22,27,28)        -29.4774         calculate D2E/DX2 analytically  !
 ! D63   D(21,22,27,13)          8.1218         calculate D2E/DX2 analytically  !
 ! D64   D(21,22,27,28)       -144.2866         calculate D2E/DX2 analytically  !
 ! D65   D(23,22,27,13)       -113.1612         calculate D2E/DX2 analytically  !
 ! D66   D(23,22,27,28)         94.4304         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    159 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:21:04 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.338660   -1.189630   -0.363080
      2          6           0       -2.819530   -0.187790    0.665910
      3          6           0       -3.783330    0.805650    0.016260
      4          1           0       -3.293890    1.363890   -0.775680
      5          1           0       -4.136360    1.500070    0.771020
      6          1           0       -4.646740    0.298630   -0.399570
      7          7           0       -1.629390    0.497270    1.192420
      8          1           0       -2.851020    0.137660   -0.440620
      9          1           0       -1.313640    0.049800    2.042890
     10          1           0       -1.848960    1.451510    1.439530
     11          8           0       -3.129880   -2.154530   -0.741460
     12          1           0       -3.959810   -2.190500   -0.259640
     13          8           0       -1.236940   -1.093750   -0.873270
     14          1           0        3.236630    1.297500    0.114640
     15          6           0        3.660140    0.494460   -0.479110
     16          8           0        1.155140   -0.963690    1.134350
     17          1           0        1.675860    0.728080   -1.954060
     18          1           0        3.987090    0.894960   -1.432870
     19          1           0        4.531190    0.099340    0.031850
     20          6           0        2.210750   -1.221830    0.599450
     21          1           0        1.031560   -0.754960   -2.005450
     22          7           0        1.423730   -0.063770   -1.380240
     23          6           0        2.625350   -0.603610   -0.722660
     24          1           0        3.844660   -2.213470    0.681950
     25          8           0        3.052570   -2.034590    1.193830
     26          1           0        2.174450    0.261380    0.033520
     27         29           0       -0.061330    0.445040   -0.095590
     28         17           0        0.489540    2.648480    0.100180
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.514510   0.000000
     3  C    2.492411   1.529012   0.000000
     4  H    2.757384   2.170463   1.085519   0.000000
     5  H    3.428177   2.143353   1.084671   1.766517   0.000000
     6  H    2.746540   2.170380   1.084187   1.762510   1.753347
     7  N    2.401724   1.470698   2.473441   2.719376   2.732780
     8  H    1.424859   1.153828   1.234565   1.346120   2.230769
     9  H    2.894053   2.054319   3.282972   3.686809   3.418872
    10  H    3.234939   2.056161   2.486890   2.646253   2.383582
    11  O    1.303930   2.438252   3.124708   3.522407   4.081262
    12  H    1.908027   2.483491   3.013997   3.652867   3.835849
    13  O    1.217897   2.386300   3.298952   3.206331   4.223533
    14  H    6.123552   6.259957   7.037857   6.591265   7.404921
    15  C    6.231791   6.615335   7.466423   7.014442   7.959867
    16  O    3.807884   4.076697   5.363690   5.372124   5.848256
    17  H    4.724955   5.283142   5.804389   5.146965   6.465596
    18  H    6.745745   7.204672   7.904896   7.325603   8.438823
    19  H    7.000875   7.383601   8.344481   7.967626   8.811063
    20  C    4.650229   5.135891   6.354509   6.235222   6.908255
    21  H    3.774215   4.721095   5.450319   4.971054   6.285009
    22  N    4.056816   4.712469   5.460730   4.965848   6.163450
    23  C    5.011398   5.634514   6.603272   6.237890   7.237214
    24  H    6.354037   6.965276   8.230702   8.116716   8.803124
    25  O    5.674794   6.178263   7.495543   7.463658   8.022051
    26  H    4.757193   5.053861   5.982614   5.636761   6.473375
    27  Cu   2.816013   2.930533   3.741101   3.428739   4.297670
    28  Cl   4.790033   4.394818   4.654082   4.090433   4.813296
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.417351   0.000000
     8  H    1.803388   2.070874   0.000000
     9  H    4.139696   1.011547   2.922170   0.000000
    10  H    3.541044   1.009875   2.503056   1.617220   0.000000
    11  O    2.904436   3.608796   2.328605   3.988785   4.404656
    12  H    2.585966   3.842323   2.585053   4.162067   4.539505
    13  O    3.713469   2.636747   2.075768   3.133302   3.493131
    14  H    7.963019   5.047785   6.221979   5.097044   5.257592
    15  C    8.309569   5.547355   6.521042   5.594345   5.911625
    16  O    6.132550   3.145057   4.443289   2.819128   3.866645
    17  H    6.525039   4.569276   4.809547   5.037140   4.946126
    18  H    8.715867   6.212500   6.951101   6.394759   6.528393
    19  H    9.190225   6.281562   7.397413   6.181325   6.672049
    20  C    7.094717   4.248952   5.343358   4.015207   4.932923
    21  H    5.994330   4.344549   4.280174   4.747279   5.003378
    22  N    6.159842   4.031735   4.381432   4.384508   4.577955
    23  C    7.334965   4.793984   5.533503   4.857042   5.377549
    24  H    8.920998   6.129756   7.184713   5.795050   6.813466
    25  O    8.201354   5.322694   6.499421   4.912166   6.019822
    26  H    6.835027   3.983452   5.049303   4.031018   4.425054
    27  Cu   4.597806   2.029904   2.827702   2.509500   2.562264
    28  Cl   5.670354   3.211006   4.213790   3.711970   2.948759
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960327   0.000000
    13  O    2.173902   2.998904   0.000000
    14  H    7.292590   8.005934   5.167869   0.000000
    15  C    7.293171   8.082129   5.163251   1.084792   0.000000
    16  O    4.826817   5.441598   3.125620   3.238115   3.317300
    17  H    5.733670   6.568862   3.601607   2.653255   2.483430
    18  H    7.773590   8.605217   5.617705   1.766357   1.084875
    19  H    8.023087   8.799171   5.959365   1.765879   1.084402
    20  C    5.584827   6.304932   3.751250   2.763059   2.491922
    21  H    4.568813   5.479270   2.557871   3.683708   3.286365
    22  N    5.051206   5.895865   2.897765   2.715572   2.474911
    23  C    5.960569   6.789473   3.896178   2.165399   1.528354
    24  H    7.118552   7.861099   5.430943   3.608109   2.952117
    25  O    6.479384   7.163125   4.853656   3.507328   3.092566
    26  H    5.879892   6.612625   3.781035   1.486052   1.588833
    27  Cu   4.073194   4.708623   2.086797   3.412832   3.741506
    28  Cl   6.072682   6.583458   4.234693   3.061349   3.876607
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.559707   0.000000
    18  H    4.250310   2.375136   0.000000
    19  H    3.707189   3.534411   1.753414   0.000000
    20  C    1.211225   3.257095   3.430234   2.729854   0.000000
    21  H    3.149156   1.617767   3.432964   4.138578   2.897233
    22  N    2.684243   1.009884   2.737288   3.417149   2.424804
    23  C    2.395759   2.047260   2.145797   2.166945   1.517255
    24  H    3.000022   4.506102   3.762325   2.498608   1.913065
    25  O    2.179588   4.408729   4.044149   2.844323   1.312451
    26  H    1.936909   2.101636   2.416069   2.362305   1.587925
    27  Cu   2.230935   2.559658   4.287243   4.607276   2.902393
    28  Cl   3.815797   3.052080   4.202134   4.778883   4.265107
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.011152   0.000000
    23  C    2.051493   1.472321   0.000000
    24  H    4.154865   3.838586   2.459938   0.000000
    25  O    3.994662   3.628097   2.429641   0.959909   0.000000
    26  H    2.548832   1.633408   1.234231   3.055314   2.718252
    27  Cu   2.506387   2.028452   2.951463   4.788424   4.184201
    28  Cl   4.038671   3.228104   3.976788   5.935810   5.449435
                   26         27         28
    26  H    0.000000
    27  Cu   2.247023   0.000000
    28  Cl   2.922604   2.279678   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.347379   -1.194441   -0.324850
      2          6           0       -2.805571   -0.195628    0.717346
      3          6           0       -3.775733    0.805615    0.089511
      4          1           0       -3.297429    1.365594   -0.707986
      5          1           0       -4.112321    1.497817    0.853760
      6          1           0       -4.648624    0.304770   -0.313821
      7          7           0       -1.603237    0.481159    1.226567
      8          1           0       -2.854672    0.135611   -0.386822
      9          1           0       -1.274938    0.027881    2.069174
     10          1           0       -1.813942    1.435142    1.482239
     11          8           0       -3.149625   -2.153684   -0.694290
     12          1           0       -3.971246   -2.188229   -0.198333
     13          8           0       -1.254217   -1.101114   -0.853586
     14          1           0        3.247143    1.264103    0.068575
     15          6           0        3.656471    0.462132   -0.536459
     16          8           0        1.172874   -0.992499    1.112866
     17          1           0        1.648075    0.712561   -1.975575
     18          1           0        3.968756    0.865961   -1.493723
     19          1           0        4.534348    0.060337   -0.042676
     20          6           0        2.217817   -1.252841    0.558446
     21          1           0        0.995919   -0.767167   -2.023229
     22          7           0        1.402151   -0.081020   -1.401452
     23          6           0        2.612395   -0.629827   -0.767535
     24          1           0        3.848165   -2.252524    0.607609
     25          8           0        3.065923   -2.072555    1.134044
     26          1           0        2.178790    0.233392    0.000688
     27         29           0       -0.057990    0.428169   -0.088695
     28         17           0        0.506686    2.627979    0.108555
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7712468      0.3712633      0.2942924
 Leave Link  202 at Mon Jul 26 15:21:04 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1592.2821911878 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2095
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.15D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     122
 GePol: Fraction of low-weight points (<1% of avg)   =       5.82%
 GePol: Cavity surface area                          =    284.899 Ang**2
 GePol: Cavity volume                                =    299.635 Ang**3
 Leave Link  301 at Mon Jul 26 15:21:05 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.31D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:21:05 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:21:06 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.69584185470    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jul 26 15:21:08 2021, MaxMem=  4294967296 cpu:        31.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13167075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2087.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.05D-15 for   1473    230.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2087.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.17D-12 for   1197   1187.
 E= -2744.39718001099    
 DIIS: error= 9.28D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.39718001099     IErMin= 1 ErrMin= 9.28D-02
 ErrMax= 9.28D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D+01 BMatP= 2.21D+01
 IDIUse=3 WtCom= 7.22D-02 WtEn= 9.28D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.991 Goal=   None    Shift=    0.000
 Gap=     1.846 Goal=   None    Shift=    0.000
 GapD=   -0.991 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=1.08D+00 MaxDP=1.45D+02              OVMax= 9.17D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.44D-02    CP:  1.74D+00
 E= -2745.22317738988     Delta-E=       -0.825997378892 Rises=F Damp=T
 DIIS: error= 5.77D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.22317738988     IErMin= 2 ErrMin= 5.77D-02
 ErrMax= 5.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D+00 BMatP= 2.21D+01
 IDIUse=3 WtCom= 4.23D-01 WtEn= 5.77D-01
 Coeff-Com: -0.177D+01 0.277D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.748D+00 0.175D+01
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.151 Goal=   None    Shift=    0.000
 RMSDP=8.18D-02 MaxDP=1.07D+01 DE=-8.26D-01 OVMax= 2.92D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.83D-02    CP:  1.61D+00  1.72D+00
 E= -2745.00402151257     Delta-E=        0.219155877310 Rises=F Damp=F
 DIIS: error= 1.05D-01 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2745.22317738988     IErMin= 2 ErrMin= 5.77D-02
 ErrMax= 1.05D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D+01 BMatP= 9.37D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.435D+00 0.259D-01 0.539D+00
 Coeff:      0.435D+00 0.259D-01 0.539D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.043 Goal=   None    Shift=    0.000
 RMSDP=1.97D-01 MaxDP=2.98D+01 DE= 2.19D-01 OVMax= 8.59D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.76D-02    CP:  5.79D-01  1.59D-01  3.66D-01
 E= -2747.15107515933     Delta-E=       -2.147053646758 Rises=F Damp=F
 DIIS: error= 7.37D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.15107515933     IErMin= 4 ErrMin= 7.37D-03
 ErrMax= 7.37D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-01 BMatP= 9.37D+00
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.37D-02
 Coeff-Com: -0.496D+00 0.756D+00 0.689D-02 0.733D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.459D+00 0.701D+00 0.638D-02 0.752D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.137 Goal=   None    Shift=    0.000
 RMSDP=1.01D-02 MaxDP=1.62D+00 DE=-2.15D+00 OVMax= 8.52D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.36D-03    CP:  5.38D-01  1.68D-01  3.77D-01  9.85D-01
 E= -2747.16760503080     Delta-E=       -0.016529871471 Rises=F Damp=F
 DIIS: error= 9.35D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.16760503080     IErMin= 4 ErrMin= 7.37D-03
 ErrMax= 9.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-01 BMatP= 1.56D-01
 IDIUse=3 WtCom= 9.37D-02 WtEn= 9.06D-01
 Coeff-Com: -0.698D-01 0.122D+00-0.177D-01 0.451D+00 0.514D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.280D+00 0.720D+00
 Coeff:     -0.654D-02 0.115D-01-0.166D-02 0.296D+00 0.700D+00
 Gap=     0.287 Goal=   None    Shift=    0.000
 Gap=     0.249 Goal=   None    Shift=    0.000
 RMSDP=1.44D-02 MaxDP=2.47D+00 DE=-1.65D-02 OVMax= 1.63D-01

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.34D-03    CP:  5.79D-01  1.16D-01  2.15D-01  1.07D+00  1.11D+00
 E= -2747.16971900993     Delta-E=       -0.002113979125 Rises=F Damp=F
 DIIS: error= 1.25D-02 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.16971900993     IErMin= 4 ErrMin= 7.37D-03
 ErrMax= 1.25D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-01 BMatP= 1.56D-01
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.484D+00 0.516D+00
 Coeff:      0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.484D+00 0.516D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.17D-02 MaxDP=1.42D+00 DE=-2.11D-03 OVMax= 3.12D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.07D-03    CP:  5.68D-01  1.99D-01  3.63D-01  1.01D+00  1.19D+00
                    CP:  5.61D-01
 E= -2747.19874456891     Delta-E=       -0.029025558981 Rises=F Damp=F
 DIIS: error= 3.71D-03 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.19874456891     IErMin= 7 ErrMin= 3.71D-03
 ErrMax= 3.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 1.56D-01
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02
 Coeff-Com: -0.466D-02 0.392D-02-0.524D-03-0.809D-01 0.168D+00 0.305D+00
 Coeff-Com:  0.609D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.137D-01
 Coeff-En:   0.986D+00
 Coeff:     -0.448D-02 0.378D-02-0.505D-03-0.779D-01 0.162D+00 0.294D+00
 Coeff:      0.623D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=2.02D-03 MaxDP=3.06D-01 DE=-2.90D-02 OVMax= 4.90D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.11D-04    CP:  5.70D-01  1.87D-01  3.46D-01  1.02D+00  1.25D+00
                    CP:  7.37D-01  1.10D+00
 E= -2747.20310827902     Delta-E=       -0.004363710114 Rises=F Damp=F
 DIIS: error= 1.03D-03 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.20310827902     IErMin= 8 ErrMin= 1.03D-03
 ErrMax= 1.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 2.54D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
 Coeff-Com: -0.115D-01 0.150D-01 0.513D-02-0.455D-01-0.714D-01 0.433D-02
 Coeff-Com:  0.210D+00 0.894D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.114D-01 0.148D-01 0.508D-02-0.451D-01-0.707D-01 0.428D-02
 Coeff:      0.207D+00 0.896D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=1.47D-03 MaxDP=1.96D-01 DE=-4.36D-03 OVMax= 3.07D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.86D-04    CP:  5.70D-01  1.98D-01  3.63D-01  1.01D+00  1.25D+00
                    CP:  7.60D-01  1.25D+00  1.27D+00
 E= -2747.20412031691     Delta-E=       -0.001012037892 Rises=F Damp=F
 DIIS: error= 3.04D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.20412031691     IErMin= 9 ErrMin= 3.04D-04
 ErrMax= 3.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 3.02D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03
 Coeff-Com:  0.327D-03-0.365D-03 0.310D-02 0.147D-01-0.511D-01-0.766D-01
 Coeff-Com: -0.687D-01 0.309D+00 0.870D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.326D-03-0.364D-03 0.309D-02 0.146D-01-0.509D-01-0.764D-01
 Coeff:     -0.685D-01 0.308D+00 0.870D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=4.80D-04 MaxDP=4.82D-02 DE=-1.01D-03 OVMax= 1.37D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.84D-04    CP:  5.71D-01  2.01D-01  3.68D-01  1.01D+00  1.25D+00
                    CP:  7.82D-01  1.30D+00  1.43D+00  1.15D+00
 E= -2747.20433089018     Delta-E=       -0.000210573266 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.20433089018     IErMin=10 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-04 BMatP= 3.91D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
 Coeff-Com:  0.906D-04 0.123D-03 0.909D-03 0.129D-01-0.635D-02-0.364D-01
 Coeff-Com: -0.494D-01-0.524D-01 0.272D+00 0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.904D-04 0.123D-03 0.907D-03 0.128D-01-0.633D-02-0.363D-01
 Coeff:     -0.493D-01-0.523D-01 0.271D+00 0.859D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=3.64D-04 MaxDP=4.87D-02 DE=-2.11D-04 OVMax= 5.01D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.57D-05    CP:  5.71D-01  2.02D-01  3.72D-01  1.00D+00  1.24D+00
                    CP:  7.73D-01  1.31D+00  1.49D+00  1.27D+00  1.43D+00
 E= -2747.20438788889     Delta-E=       -0.000056998707 Rises=F Damp=F
 DIIS: error= 8.44D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.20438788889     IErMin=11 ErrMin= 8.44D-05
 ErrMax= 8.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 1.99D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-03 0.142D-03-0.233D-03 0.104D-02 0.127D-01 0.539D-02
 Coeff-Com:  0.151D-02-0.121D+00-0.148D+00 0.319D+00 0.930D+00
 Coeff:     -0.101D-03 0.142D-03-0.233D-03 0.104D-02 0.127D-01 0.539D-02
 Coeff:      0.151D-02-0.121D+00-0.148D+00 0.319D+00 0.930D+00
 Gap=     0.295 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.22D-04 MaxDP=3.39D-02 DE=-5.70D-05 OVMax= 3.12D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.40D-05    CP:  5.71D-01  2.03D-01  3.74D-01  9.99D-01  1.23D+00
                    CP:  7.64D-01  1.31D+00  1.51D+00  1.34D+00  1.74D+00
                    CP:  1.87D+00
 E= -2747.20440524337     Delta-E=       -0.000017354486 Rises=F Damp=F
 DIIS: error= 4.94D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.20440524337     IErMin=12 ErrMin= 4.94D-05
 ErrMax= 4.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-06 BMatP= 2.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.446D-04-0.141D-03-0.145D-02 0.213D-02 0.610D-02
 Coeff-Com:  0.683D-02 0.993D-04-0.450D-01-0.968D-01 0.990D-01 0.103D+01
 Coeff:      0.123D-04-0.446D-04-0.141D-03-0.145D-02 0.213D-02 0.610D-02
 Coeff:      0.683D-02 0.993D-04-0.450D-01-0.968D-01 0.990D-01 0.103D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=8.62D-05 MaxDP=1.00D-02 DE=-1.74D-05 OVMax= 1.23D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  5.71D-01  2.03D-01  3.74D-01  9.98D-01  1.23D+00
                    CP:  7.60D-01  1.30D+00  1.50D+00  1.34D+00  1.87D+00
                    CP:  2.37D+00  1.42D+00
 E= -2747.20441144637     Delta-E=       -0.000006202999 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.20441144637     IErMin=13 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 3.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.392D-04-0.666D-04 0.202D-04-0.783D-03-0.399D-02 0.340D-03
 Coeff-Com:  0.116D-02 0.468D-01 0.431D-01-0.140D+00-0.333D+00 0.258D+00
 Coeff-Com:  0.113D+01
 Coeff:      0.392D-04-0.666D-04 0.202D-04-0.783D-03-0.399D-02 0.340D-03
 Coeff:      0.116D-02 0.468D-01 0.431D-01-0.140D+00-0.333D+00 0.258D+00
 Coeff:      0.113D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.73D-05 MaxDP=9.33D-03 DE=-6.20D-06 OVMax= 1.50D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  5.70D-01  2.02D-01  3.74D-01  9.98D-01  1.23D+00
                    CP:  7.56D-01  1.30D+00  1.50D+00  1.34D+00  1.91D+00
                    CP:  2.80D+00  2.00D+00  1.85D+00
 E= -2747.20441707730     Delta-E=       -0.000005630929 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.20441707730     IErMin=14 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03 0.241D-03 0.231D-04 0.492D-03-0.184D-02-0.323D-02
 Coeff-Com: -0.333D-02 0.625D-02 0.281D-01 0.307D-01-0.129D+00-0.606D+00
 Coeff-Com:  0.280D+00 0.140D+01
 Coeff:     -0.141D-03 0.241D-03 0.231D-04 0.492D-03-0.184D-02-0.323D-02
 Coeff:     -0.333D-02 0.625D-02 0.281D-01 0.307D-01-0.129D+00-0.606D+00
 Coeff:      0.280D+00 0.140D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=8.26D-05 MaxDP=1.01D-02 DE=-5.63D-06 OVMax= 2.05D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  5.70D-01  2.01D-01  3.73D-01  9.98D-01  1.23D+00
                    CP:  7.52D-01  1.29D+00  1.50D+00  1.37D+00  1.94D+00
                    CP:  3.00D+00  2.62D+00  2.93D+00  2.37D+00
 E= -2747.20442253702     Delta-E=       -0.000005459719 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.20442253702     IErMin=15 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-07 BMatP= 1.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-04 0.115D-03 0.204D-04 0.634D-03 0.198D-02-0.108D-02
 Coeff-Com: -0.293D-02-0.301D-01-0.191D-01 0.110D+00 0.175D+00-0.471D+00
 Coeff-Com: -0.670D+00 0.672D+00 0.123D+01
 Coeff:     -0.815D-04 0.115D-03 0.204D-04 0.634D-03 0.198D-02-0.108D-02
 Coeff:     -0.293D-02-0.301D-01-0.191D-01 0.110D+00 0.175D+00-0.471D+00
 Coeff:     -0.670D+00 0.672D+00 0.123D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=9.43D-05 MaxDP=1.39D-02 DE=-5.46D-06 OVMax= 2.14D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.75D-05    CP:  5.70D-01  2.01D-01  3.73D-01  9.98D-01  1.23D+00
                    CP:  7.49D-01  1.29D+00  1.51D+00  1.41D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2747.20442600423     Delta-E=       -0.000003467208 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.20442600423     IErMin=16 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 8.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-04-0.604D-04-0.119D-05 0.215D-04 0.146D-02 0.808D-03
 Coeff-Com:  0.372D-03-0.132D-01-0.164D-01 0.266D-01 0.118D+00 0.910D-01
 Coeff-Com: -0.355D+00-0.406D+00 0.443D+00 0.111D+01
 Coeff:      0.282D-04-0.604D-04-0.119D-05 0.215D-04 0.146D-02 0.808D-03
 Coeff:      0.372D-03-0.132D-01-0.164D-01 0.266D-01 0.118D+00 0.910D-01
 Coeff:     -0.355D+00-0.406D+00 0.443D+00 0.111D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.90D-05 MaxDP=6.38D-03 DE=-3.47D-06 OVMax= 1.34D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  5.70D-01  2.00D-01  3.72D-01  9.98D-01  1.23D+00
                    CP:  7.47D-01  1.28D+00  1.51D+00  1.43D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00
 E= -2747.20442716423     Delta-E=       -0.000001160006 Rises=F Damp=F
 DIIS: error= 6.27D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.20442716423     IErMin=17 ErrMin= 6.27D-06
 ErrMax= 6.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 3.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-04-0.461D-04-0.127D-04-0.112D-03-0.864D-03-0.565D-04
 Coeff-Com:  0.127D-02 0.124D-01 0.105D-01-0.435D-01-0.701D-01 0.191D+00
 Coeff-Com:  0.253D+00-0.319D+00-0.451D+00 0.136D+00 0.128D+01
 Coeff:      0.399D-04-0.461D-04-0.127D-04-0.112D-03-0.864D-03-0.565D-04
 Coeff:      0.127D-02 0.124D-01 0.105D-01-0.435D-01-0.701D-01 0.191D+00
 Coeff:      0.253D+00-0.319D+00-0.451D+00 0.136D+00 0.128D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=3.93D-03 DE=-1.16D-06 OVMax= 7.10D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.60D-06    CP:  5.70D-01  2.00D-01  3.72D-01  9.97D-01  1.23D+00
                    CP:  7.46D-01  1.28D+00  1.51D+00  1.44D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.87D+00
 E= -2747.20442751651     Delta-E=       -0.000000352279 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.20442751651     IErMin=18 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04 0.240D-04 0.707D-05-0.214D-04-0.629D-03-0.213D-03
 Coeff-Com: -0.645D-04 0.604D-02 0.661D-02-0.138D-01-0.491D-01-0.203D-01
 Coeff-Com:  0.135D+00 0.139D+00-0.169D+00-0.402D+00 0.321D-01 0.134D+01
 Coeff:     -0.126D-04 0.240D-04 0.707D-05-0.214D-04-0.629D-03-0.213D-03
 Coeff:     -0.645D-04 0.604D-02 0.661D-02-0.138D-01-0.491D-01-0.203D-01
 Coeff:      0.135D+00 0.139D+00-0.169D+00-0.402D+00 0.321D-01 0.134D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=2.59D-03 DE=-3.52D-07 OVMax= 3.12D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  5.70D-01  2.00D-01  3.72D-01  9.97D-01  1.23D+00
                    CP:  7.45D-01  1.28D+00  1.51D+00  1.45D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  2.40D+00  1.74D+00
 E= -2747.20442761270     Delta-E=       -0.000000096189 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.20442761270     IErMin=19 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-09 BMatP= 2.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-05 0.170D-05 0.924D-05-0.359D-06-0.264D-04-0.350D-04
 Coeff-Com: -0.398D-03-0.101D-02-0.429D-03 0.498D-02 0.240D-03-0.516D-01
 Coeff-Com: -0.193D-01 0.122D+00 0.648D-01-0.160D+00-0.317D+00 0.390D+00
 Coeff-Com:  0.967D+00
 Coeff:     -0.457D-05 0.170D-05 0.924D-05-0.359D-06-0.264D-04-0.350D-04
 Coeff:     -0.398D-03-0.101D-02-0.429D-03 0.498D-02 0.240D-03-0.516D-01
 Coeff:     -0.193D-01 0.122D+00 0.648D-01-0.160D+00-0.317D+00 0.390D+00
 Coeff:      0.967D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.26D-06 MaxDP=8.01D-04 DE=-9.62D-08 OVMax= 9.96D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  5.70D-01  2.00D-01  3.72D-01  9.97D-01  1.23D+00
                    CP:  7.45D-01  1.28D+00  1.51D+00  1.45D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00  2.59D+00  2.05D+00  1.54D+00
 E= -2747.20442763296     Delta-E=       -0.000000020257 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442763296     IErMin=20 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-09 BMatP= 9.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.917D-05 0.134D-04-0.180D-05 0.129D-04 0.137D-03-0.204D-04
 Coeff-Com: -0.207D-04-0.176D-02-0.158D-02 0.431D-02 0.125D-01-0.477D-02
 Coeff-Com: -0.379D-01-0.167D-01 0.598D-01 0.843D-01-0.705D-01-0.339D+00
 Coeff-Com:  0.231D+00 0.108D+01
 Coeff:     -0.917D-05 0.134D-04-0.180D-05 0.129D-04 0.137D-03-0.204D-04
 Coeff:     -0.207D-04-0.176D-02-0.158D-02 0.431D-02 0.125D-01-0.477D-02
 Coeff:     -0.379D-01-0.167D-01 0.598D-01 0.843D-01-0.705D-01-0.339D+00
 Coeff:      0.231D+00 0.108D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.05D-06 MaxDP=6.35D-04 DE=-2.03D-08 OVMax= 4.75D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.20442764153     Delta-E=       -0.000000008571 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442764153     IErMin=20 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 4.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-06-0.143D-05 0.442D-05 0.179D-04 0.267D-04 0.734D-04
 Coeff-Com:  0.220D-03 0.148D-03-0.812D-03 0.118D-02 0.144D-01 0.289D-02
 Coeff-Com: -0.400D-01-0.146D-01 0.574D-01 0.948D-01-0.148D+00-0.290D+00
 Coeff-Com:  0.638D-01 0.126D+01
 Coeff:     -0.161D-06-0.143D-05 0.442D-05 0.179D-04 0.267D-04 0.734D-04
 Coeff:      0.220D-03 0.148D-03-0.812D-03 0.118D-02 0.144D-01 0.289D-02
 Coeff:     -0.400D-01-0.146D-01 0.574D-01 0.948D-01-0.148D+00-0.290D+00
 Coeff:      0.638D-01 0.126D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.95D-06 MaxDP=4.79D-04 DE=-8.57D-09 OVMax= 4.27D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  1.00D+00
 E= -2747.20442764666     Delta-E=       -0.000000005133 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442764666     IErMin=20 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.459D-06-0.134D-04-0.536D-04 0.286D-04 0.289D-04 0.771D-03
 Coeff-Com:  0.617D-03-0.200D-02-0.506D-02 0.479D-02 0.177D-01-0.798D-03
 Coeff-Com: -0.294D-01-0.291D-01 0.535D-01 0.134D+00-0.169D+00-0.543D+00
 Coeff-Com:  0.249D+00 0.132D+01
 Coeff:     -0.459D-06-0.134D-04-0.536D-04 0.286D-04 0.289D-04 0.771D-03
 Coeff:      0.617D-03-0.200D-02-0.506D-02 0.479D-02 0.177D-01-0.798D-03
 Coeff:     -0.294D-01-0.291D-01 0.535D-01 0.134D+00-0.169D+00-0.543D+00
 Coeff:      0.249D+00 0.132D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=3.28D-04 DE=-5.13D-09 OVMax= 4.61D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.17D-07    CP:  1.00D+00  1.70D+00
 E= -2747.20442765072     Delta-E=       -0.000000004059 Rises=F Damp=F
 DIIS: error= 7.75D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442765072     IErMin=20 ErrMin= 7.75D-07
 ErrMax= 7.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.802D-05 0.193D-04 0.115D-04-0.380D-04-0.519D-03-0.633D-03
 Coeff-Com:  0.138D-02 0.132D-02-0.125D-01-0.736D-02 0.324D-01 0.181D-01
 Coeff-Com: -0.434D-01-0.843D-01 0.113D+00 0.247D+00-0.463D-01-0.107D+01
 Coeff-Com:  0.517D-01 0.181D+01
 Coeff:     -0.802D-05 0.193D-04 0.115D-04-0.380D-04-0.519D-03-0.633D-03
 Coeff:      0.138D-02 0.132D-02-0.125D-01-0.736D-02 0.324D-01 0.181D-01
 Coeff:     -0.434D-01-0.843D-01 0.113D+00 0.247D+00-0.463D-01-0.107D+01
 Coeff:      0.517D-01 0.181D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=3.80D-04 DE=-4.06D-09 OVMax= 6.28D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.69D-07    CP:  1.00D+00  2.57D+00  2.22D+00
 E= -2747.20442765416     Delta-E=       -0.000000003439 Rises=F Damp=F
 DIIS: error= 3.77D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442765416     IErMin=20 ErrMin= 3.77D-07
 ErrMax= 3.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-10 BMatP= 6.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-04 0.301D-05-0.106D-04-0.415D-03-0.422D-03 0.108D-02
 Coeff-Com:  0.250D-02-0.483D-02-0.842D-02 0.719D-02 0.154D-01 0.378D-02
 Coeff-Com: -0.412D-01-0.375D-01 0.138D+00 0.236D+00-0.376D+00-0.587D+00
 Coeff-Com:  0.423D+00 0.123D+01
 Coeff:      0.266D-04 0.301D-05-0.106D-04-0.415D-03-0.422D-03 0.108D-02
 Coeff:      0.250D-02-0.483D-02-0.842D-02 0.719D-02 0.154D-01 0.378D-02
 Coeff:     -0.412D-01-0.375D-01 0.138D+00 0.236D+00-0.376D+00-0.587D+00
 Coeff:      0.423D+00 0.123D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=2.96D-04 DE=-3.44D-09 OVMax= 3.71D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.20D-07    CP:  1.00D+00  3.00D+00  2.62D+00  1.91D+00
 E= -2747.20442765505     Delta-E=       -0.000000000887 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442765505     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-11 BMatP= 2.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-05 0.181D-04 0.918D-04 0.120D-03-0.319D-03-0.351D-04
 Coeff-Com:  0.349D-02 0.151D-02-0.975D-02-0.416D-02 0.147D-01 0.218D-01
 Coeff-Com: -0.442D-01-0.556D-01 0.523D-01 0.285D+00-0.113D+00-0.521D+00
 Coeff-Com:  0.208D+00 0.116D+01
 Coeff:      0.234D-05 0.181D-04 0.918D-04 0.120D-03-0.319D-03-0.351D-04
 Coeff:      0.349D-02 0.151D-02-0.975D-02-0.416D-02 0.147D-01 0.218D-01
 Coeff:     -0.442D-01-0.556D-01 0.523D-01 0.285D+00-0.113D+00-0.521D+00
 Coeff:      0.208D+00 0.116D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.79D-07 MaxDP=1.08D-04 DE=-8.87D-10 OVMax= 1.51D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.89D-07    CP:  1.00D+00  3.00D+00  2.94D+00  1.99D+00  2.08D+00
 E= -2747.20442765522     Delta-E=       -0.000000000176 Rises=F Damp=F
 DIIS: error= 3.86D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442765522     IErMin=20 ErrMin= 3.86D-08
 ErrMax= 3.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 4.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-05 0.365D-04 0.372D-04-0.823D-04-0.440D-04 0.127D-02
 Coeff-Com:  0.499D-03-0.307D-02-0.175D-02 0.329D-02 0.930D-02-0.549D-02
 Coeff-Com: -0.330D-01-0.228D-01 0.129D+00 0.686D-01-0.197D+00-0.164D+00
 Coeff-Com:  0.285D+00 0.930D+00
 Coeff:      0.494D-05 0.365D-04 0.372D-04-0.823D-04-0.440D-04 0.127D-02
 Coeff:      0.499D-03-0.307D-02-0.175D-02 0.329D-02 0.930D-02-0.549D-02
 Coeff:     -0.330D-01-0.228D-01 0.129D+00 0.686D-01-0.197D+00-0.164D+00
 Coeff:      0.285D+00 0.930D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=2.75D-05 DE=-1.76D-10 OVMax= 3.19D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.31D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.92D+00  2.30D+00
                    CP:  1.29D+00
 E= -2747.20442765522     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.20442765522     IErMin=20 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 9.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-05-0.104D-04 0.310D-06-0.427D-04-0.669D-04-0.136D-04
 Coeff-Com:  0.628D-03-0.298D-04-0.179D-02-0.600D-03 0.701D-02-0.113D-03
 Coeff-Com: -0.168D-01-0.237D-01 0.436D-01 0.650D-01-0.961D-01-0.209D+00
 Coeff-Com:  0.230D+00 0.100D+01
 Coeff:      0.429D-05-0.104D-04 0.310D-06-0.427D-04-0.669D-04-0.136D-04
 Coeff:      0.628D-03-0.298D-04-0.179D-02-0.600D-03 0.701D-02-0.113D-03
 Coeff:     -0.168D-01-0.237D-01 0.436D-01 0.650D-01-0.961D-01-0.209D+00
 Coeff:      0.230D+00 0.100D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.06D-07 MaxDP=1.73D-05 DE= 6.37D-12 OVMax= 1.17D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.88D+00  2.43D+00
                    CP:  1.40D+00  1.31D+00
 E= -2747.20442765529     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.20442765529     IErMin=20 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-13 BMatP= 2.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.785D-05-0.102D-04-0.334D-04-0.139D-03 0.672D-04 0.461D-03
 Coeff-Com:  0.174D-04-0.699D-03-0.917D-03 0.160D-02 0.353D-02 0.134D-02
 Coeff-Com: -0.217D-01-0.339D-02 0.394D-01 0.110D-01-0.802D-01-0.137D+00
 Coeff-Com:  0.170D+00 0.102D+01
 Coeff:     -0.785D-05-0.102D-04-0.334D-04-0.139D-03 0.672D-04 0.461D-03
 Coeff:      0.174D-04-0.699D-03-0.917D-03 0.160D-02 0.353D-02 0.134D-02
 Coeff:     -0.217D-01-0.339D-02 0.394D-01 0.110D-01-0.802D-01-0.137D+00
 Coeff:      0.170D+00 0.102D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.84D-08 MaxDP=5.71D-06 DE=-7.19D-11 OVMax= 7.90D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.85D+00  2.45D+00
                    CP:  1.43D+00  1.42D+00  1.51D+00
 E= -2747.20442765520     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 1.81D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.20442765529     IErMin=20 ErrMin= 1.81D-08
 ErrMax= 1.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-13 BMatP= 8.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.993D-05 0.144D-05 0.127D-04 0.480D-04-0.105D-03-0.260D-04
 Coeff-Com:  0.351D-03-0.521D-04-0.167D-02 0.118D-02 0.599D-02 0.421D-03
 Coeff-Com: -0.160D-01-0.745D-02 0.354D-01 0.423D-01-0.119D+00-0.260D+00
 Coeff-Com:  0.262D+00 0.106D+01
 Coeff:     -0.993D-05 0.144D-05 0.127D-04 0.480D-04-0.105D-03-0.260D-04
 Coeff:      0.351D-03-0.521D-04-0.167D-02 0.118D-02 0.599D-02 0.421D-03
 Coeff:     -0.160D-01-0.745D-02 0.354D-01 0.423D-01-0.119D+00-0.260D+00
 Coeff:      0.262D+00 0.106D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=2.48D-06 DE= 8.91D-11 OVMax= 7.84D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.26D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.85D+00  2.44D+00
                    CP:  1.43D+00  1.43D+00  1.84D+00  1.57D+00
 E= -2747.20442765521     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.20442765529     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-13 BMatP= 3.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-04 0.625D-04-0.768D-04-0.193D-03 0.594D-04 0.338D-03
 Coeff-Com:  0.240D-03-0.839D-03-0.797D-03 0.237D-03 0.595D-02 0.184D-03
 Coeff-Com: -0.108D-01-0.361D-02 0.222D-01 0.377D-01-0.515D-01-0.291D+00
 Coeff-Com:  0.113D+00 0.118D+01
 Coeff:      0.311D-04 0.625D-04-0.768D-04-0.193D-03 0.594D-04 0.338D-03
 Coeff:      0.240D-03-0.839D-03-0.797D-03 0.237D-03 0.595D-02 0.184D-03
 Coeff:     -0.108D-01-0.361D-02 0.222D-01 0.377D-01-0.515D-01-0.291D+00
 Coeff:      0.113D+00 0.118D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=1.92D-06 DE=-1.55D-11 OVMax= 7.15D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.74D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.87D+00  2.43D+00
                    CP:  1.41D+00  1.44D+00  1.91D+00  1.71D+00  1.68D+00
 E= -2747.20442765526     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.20442765529     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 2.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-04-0.638D-04 0.945D-04 0.106D-03-0.122D-03-0.245D-03
 Coeff-Com:  0.288D-03 0.866D-03-0.394D-03-0.429D-02 0.453D-02 0.623D-02
 Coeff-Com: -0.137D-01-0.143D-01 0.551D-01 0.103D+00-0.198D+00-0.568D+00
 Coeff-Com:  0.325D+00 0.130D+01
 Coeff:     -0.231D-04-0.638D-04 0.945D-04 0.106D-03-0.122D-03-0.245D-03
 Coeff:      0.288D-03 0.866D-03-0.394D-03-0.429D-02 0.453D-02 0.623D-02
 Coeff:     -0.137D-01-0.143D-01 0.551D-01 0.103D+00-0.198D+00-0.568D+00
 Coeff:      0.325D+00 0.130D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.52D-08 MaxDP=2.07D-06 DE=-4.37D-11 OVMax= 9.20D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  3.33D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.88D+00  2.42D+00
                    CP:  1.39D+00  1.44D+00  2.10D+00  1.83D+00  2.54D+00
                    CP:  1.86D+00
 E= -2747.20442765523     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 9.89D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.20442765529     IErMin=20 ErrMin= 9.89D-09
 ErrMax= 9.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-14 BMatP= 1.42D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.721D-05 0.129D-03-0.618D-04-0.382D-03 0.434D-05 0.138D-02
 Coeff-Com: -0.590D-03-0.398D-02-0.304D-02 0.108D-01 0.875D-02-0.202D-01
 Coeff-Com: -0.302D-01 0.561D-01 0.151D+00-0.589D-01-0.626D+00-0.529D+00
 Coeff-Com:  0.912D+00 0.113D+01
 Coeff:      0.721D-05 0.129D-03-0.618D-04-0.382D-03 0.434D-05 0.138D-02
 Coeff:     -0.590D-03-0.398D-02-0.304D-02 0.108D-01 0.875D-02-0.202D-01
 Coeff:     -0.302D-01 0.561D-01 0.151D+00-0.589D-01-0.626D+00-0.529D+00
 Coeff:      0.912D+00 0.113D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=3.13D-06 DE= 2.36D-11 OVMax= 1.20D-06

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  5.70D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.89D+00  2.40D+00
                    CP:  1.36D+00  1.42D+00  2.32D+00  2.32D+00  3.00D+00
                    CP:  2.95D+00  1.50D+00
 E= -2747.20442765520     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 5.32D-09 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.20442765529     IErMin=20 ErrMin= 5.32D-09
 ErrMax= 5.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 9.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-04 0.275D-04 0.148D-03-0.827D-05-0.438D-03 0.115D-03
 Coeff-Com:  0.151D-02 0.171D-02-0.590D-02-0.249D-02 0.118D-01 0.603D-02
 Coeff-Com: -0.412D-01-0.505D-01 0.159D+00 0.300D+00-0.252D+00-0.643D+00
 Coeff-Com: -0.685D-01 0.158D+01
 Coeff:     -0.631D-04 0.275D-04 0.148D-03-0.827D-05-0.438D-03 0.115D-03
 Coeff:      0.151D-02 0.171D-02-0.590D-02-0.249D-02 0.118D-01 0.603D-02
 Coeff:     -0.412D-01-0.505D-01 0.159D+00 0.300D+00-0.252D+00-0.643D+00
 Coeff:     -0.685D-01 0.158D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.96D-06 DE= 3.73D-11 OVMax= 8.79D-07

 Cycle  34  Pass 1  IDiag  1:
 RMSU=  4.66D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.91D+00  2.39D+00
                    CP:  1.35D+00  1.47D+00  2.57D+00  2.41D+00  3.00D+00
                    CP:  3.00D+00  2.67D+00  1.70D+00
 E= -2747.20442765516     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 2.01D-09 at cycle  34 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.20442765529     IErMin=20 ErrMin= 2.01D-09
 ErrMax= 2.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 2.90D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.01D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.01D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.02D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.12D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.16D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.287D-03 0.119D-02-0.214D-02-0.220D-02 0.452D-02 0.609D-02
 Coeff-Com: -0.137D-01-0.332D-01 0.244D-01 0.178D+00 0.843D-01-0.362D+00
 Coeff-Com: -0.241D+00 0.429D+00 0.927D+00
 Coeff:      0.287D-03 0.119D-02-0.214D-02-0.220D-02 0.452D-02 0.609D-02
 Coeff:     -0.137D-01-0.332D-01 0.244D-01 0.178D+00 0.843D-01-0.362D+00
 Coeff:     -0.241D+00 0.429D+00 0.927D+00
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.10D-09 MaxDP=8.32D-07 DE= 3.55D-11 OVMax= 2.43D-07

 Error on total polarization charges =  0.01352
 SCF Done:  E(UBHandHLYP) =  -2747.20442766     A.U. after   34 cycles
            NFock= 34  Conv=0.61D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7534 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739560121370D+03 PE=-9.690386707282D+03 EE= 2.611339967069D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7534,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:26:17 2021, MaxMem=  4294967296 cpu:      4912.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13882514D+03


 **** Warning!!: The largest beta MO coefficient is  0.13889916D+03

 Leave Link  801 at Mon Jul 26 15:26:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:26:18 2021, MaxMem=  4294967296 cpu:        11.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:26:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     248
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 15:30:50 2021, MaxMem=  4294967296 cpu:      4296.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.33D+02 2.98D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+01 6.77D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-01 1.92D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-03 7.50D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.88D-05 7.89D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 6.21D-07 7.03D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 6.52D-09 5.23D-06.
     39 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.96D-11 5.75D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.31D-13 5.02D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.03D-15 4.39D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-15 5.58D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   636 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      166.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 15:49:52 2021, MaxMem=  4294967296 cpu:     18058.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42448-102.75925 -39.82557 -34.89434 -34.87815
 Alpha  occ. eigenvalues --  -34.85539 -19.79558 -19.78959 -19.75116 -19.73813
 Alpha  occ. eigenvalues --  -14.89289 -14.88787 -10.80373 -10.79636 -10.68537
 Alpha  occ. eigenvalues --  -10.67106 -10.66127 -10.63621  -9.83691  -7.48775
 Alpha  occ. eigenvalues --   -7.48443  -7.48420  -4.80720  -3.26618  -3.23430
 Alpha  occ. eigenvalues --   -3.18847  -1.31969  -1.30785  -1.22705  -1.21830
 Alpha  occ. eigenvalues --   -1.11569  -1.11350  -1.00201  -0.94175  -0.87716
 Alpha  occ. eigenvalues --   -0.82235  -0.80426  -0.76866  -0.76067  -0.66841
 Alpha  occ. eigenvalues --   -0.65934  -0.65747  -0.64481  -0.62842  -0.62115
 Alpha  occ. eigenvalues --   -0.60944  -0.60321  -0.59240  -0.58673  -0.56968
 Alpha  occ. eigenvalues --   -0.56690  -0.55696  -0.54722  -0.54519  -0.53947
 Alpha  occ. eigenvalues --   -0.52352  -0.51893  -0.51605  -0.50300  -0.48791
 Alpha  occ. eigenvalues --   -0.46985  -0.45809  -0.44630  -0.43903  -0.41997
 Alpha  occ. eigenvalues --   -0.40441  -0.37438  -0.35584  -0.35200  -0.31533
 Alpha  occ. eigenvalues --   -0.31135
 Alpha virt. eigenvalues --   -0.01692  -0.00993   0.00704   0.01787   0.02235
 Alpha virt. eigenvalues --    0.02320   0.03146   0.03451   0.03780   0.04511
 Alpha virt. eigenvalues --    0.04815   0.05634   0.05919   0.06775   0.07068
 Alpha virt. eigenvalues --    0.07173   0.07766   0.08362   0.09162   0.09452
 Alpha virt. eigenvalues --    0.10144   0.10313   0.11002   0.11072   0.11988
 Alpha virt. eigenvalues --    0.12245   0.12466   0.12564   0.13358   0.13824
 Alpha virt. eigenvalues --    0.14249   0.14402   0.14768   0.15049   0.15258
 Alpha virt. eigenvalues --    0.15919   0.16372   0.16586   0.16635   0.17264
 Alpha virt. eigenvalues --    0.17396   0.17588   0.17786   0.18443   0.19029
 Alpha virt. eigenvalues --    0.19439   0.20112   0.20723   0.20923   0.21159
 Alpha virt. eigenvalues --    0.22228   0.22321   0.22553   0.22906   0.23997
 Alpha virt. eigenvalues --    0.24408   0.25181   0.25791   0.26107   0.26539
 Alpha virt. eigenvalues --    0.27138   0.27696   0.28231   0.28674   0.28991
 Alpha virt. eigenvalues --    0.29673   0.29777   0.30156   0.31047   0.31860
 Alpha virt. eigenvalues --    0.32589   0.32869   0.33145   0.33417   0.33659
 Alpha virt. eigenvalues --    0.34335   0.35685   0.36188   0.36434   0.36581
 Alpha virt. eigenvalues --    0.37695   0.38049   0.38494   0.39352   0.40011
 Alpha virt. eigenvalues --    0.40064   0.40674   0.41996   0.42827   0.44088
 Alpha virt. eigenvalues --    0.45209   0.45953   0.46858   0.47371   0.47859
 Alpha virt. eigenvalues --    0.49271   0.49581   0.51307   0.53297   0.54382
 Alpha virt. eigenvalues --    0.55910   0.58312   0.58663   0.59790   0.60475
 Alpha virt. eigenvalues --    0.61938   0.64640   0.71604   0.73753   0.74298
 Alpha virt. eigenvalues --    0.75909   0.76510   0.77115   0.77697   0.78854
 Alpha virt. eigenvalues --    0.79433   0.80541   0.81484   0.83921   0.84523
 Alpha virt. eigenvalues --    0.86294   0.87095   0.87357   0.89428   0.90571
 Alpha virt. eigenvalues --    0.92620   0.92988   0.94719   0.95632   0.97263
 Alpha virt. eigenvalues --    0.97935   0.99212   1.00243   1.02309   1.04170
 Alpha virt. eigenvalues --    1.04576   1.05872   1.07716   1.07980   1.09604
 Alpha virt. eigenvalues --    1.10547   1.11693   1.12001   1.12337   1.13558
 Alpha virt. eigenvalues --    1.14865   1.16079   1.16572   1.17652   1.19998
 Alpha virt. eigenvalues --    1.21325   1.22349   1.22824   1.25302   1.25547
 Alpha virt. eigenvalues --    1.26779   1.28200   1.29232   1.29633   1.30773
 Alpha virt. eigenvalues --    1.32272   1.34087   1.36004   1.37973   1.38982
 Alpha virt. eigenvalues --    1.40280   1.41702   1.42401   1.44820   1.45528
 Alpha virt. eigenvalues --    1.48673   1.48909   1.51098   1.53312   1.53819
 Alpha virt. eigenvalues --    1.55222   1.57335   1.59604   1.61009   1.62239
 Alpha virt. eigenvalues --    1.64216   1.66240   1.68342   1.70209   1.72622
 Alpha virt. eigenvalues --    1.72873   1.75686   1.76108   1.78533   1.81156
 Alpha virt. eigenvalues --    1.84035   1.86210   1.87975   1.89517   1.90326
 Alpha virt. eigenvalues --    1.92743   1.94060   1.95499   1.96631   1.98319
 Alpha virt. eigenvalues --    2.00833   2.02541   2.03916   2.05636   2.05872
 Alpha virt. eigenvalues --    2.07891   2.09465   2.11390   2.13479   2.13769
 Alpha virt. eigenvalues --    2.15441   2.16281   2.17240   2.18911   2.22074
 Alpha virt. eigenvalues --    2.24603   2.25027   2.27274   2.30263   2.32142
 Alpha virt. eigenvalues --    2.34193   2.36406   2.37380   2.38704   2.39977
 Alpha virt. eigenvalues --    2.42274   2.43025   2.44094   2.45347   2.45459
 Alpha virt. eigenvalues --    2.46910   2.48451   2.50128   2.50800   2.52371
 Alpha virt. eigenvalues --    2.52911   2.55331   2.56436   2.58505   2.59326
 Alpha virt. eigenvalues --    2.60827   2.61284   2.63282   2.64463   2.66376
 Alpha virt. eigenvalues --    2.68055   2.69165   2.72306   2.74385   2.75138
 Alpha virt. eigenvalues --    2.76148   2.77272   2.78445   2.79540   2.81074
 Alpha virt. eigenvalues --    2.81767   2.82452   2.84124   2.85791   2.87115
 Alpha virt. eigenvalues --    2.89092   2.90627   2.91792   2.95369   2.95942
 Alpha virt. eigenvalues --    2.98932   3.00473   3.02443   3.04225   3.06112
 Alpha virt. eigenvalues --    3.06200   3.09623   3.11235   3.15429   3.17101
 Alpha virt. eigenvalues --    3.18578   3.21489   3.24206   3.29579   3.33452
 Alpha virt. eigenvalues --    3.34033   3.36442   3.37231   3.40420   3.41429
 Alpha virt. eigenvalues --    3.52198   3.53808   3.58979   3.59403   3.62740
 Alpha virt. eigenvalues --    3.66209   3.67411   3.69724   3.71242   3.83010
 Alpha virt. eigenvalues --    4.03891   4.12420   4.18956   4.49932   4.53083
 Alpha virt. eigenvalues --    4.59490   4.61020   4.64208   4.68710   4.74048
 Alpha virt. eigenvalues --    4.77019   4.80938   4.83114   4.92348   4.98982
 Alpha virt. eigenvalues --    5.17498  40.93362
  Beta  occ. eigenvalues -- -325.42408-102.75852 -39.79760 -34.85559 -34.85080
  Beta  occ. eigenvalues --  -34.84660 -19.79555 -19.78959 -19.74961 -19.73787
  Beta  occ. eigenvalues --  -14.89048 -14.88565 -10.80380 -10.79639 -10.68536
  Beta  occ. eigenvalues --  -10.67106 -10.66127 -10.63621  -9.83620  -7.48530
  Beta  occ. eigenvalues --   -7.48402  -7.48380  -4.74391  -3.16550  -3.15786
  Beta  occ. eigenvalues --   -3.15155  -1.31867  -1.30767  -1.22506  -1.21791
  Beta  occ. eigenvalues --   -1.11295  -1.10996  -0.99976  -0.94011  -0.87139
  Beta  occ. eigenvalues --   -0.82192  -0.80400  -0.76693  -0.76033  -0.66589
  Beta  occ. eigenvalues --   -0.65629  -0.65223  -0.62536  -0.62447  -0.61171
  Beta  occ. eigenvalues --   -0.60317  -0.59355  -0.58352  -0.56825  -0.56122
  Beta  occ. eigenvalues --   -0.54466  -0.53510  -0.53041  -0.52048  -0.51689
  Beta  occ. eigenvalues --   -0.51172  -0.50891  -0.49887  -0.48525  -0.46844
  Beta  occ. eigenvalues --   -0.46146  -0.44399  -0.43777  -0.42855  -0.40475
  Beta  occ. eigenvalues --   -0.38408  -0.35408  -0.34959  -0.32644  -0.31121
  Beta virt. eigenvalues --   -0.05004  -0.01648  -0.00924   0.00742   0.01829
  Beta virt. eigenvalues --    0.02245   0.02330   0.03190   0.03456   0.03787
  Beta virt. eigenvalues --    0.04567   0.04867   0.05651   0.05979   0.06784
  Beta virt. eigenvalues --    0.07095   0.07189   0.07808   0.08381   0.09171
  Beta virt. eigenvalues --    0.09465   0.10167   0.10376   0.11029   0.11089
  Beta virt. eigenvalues --    0.12016   0.12269   0.12488   0.12606   0.13429
  Beta virt. eigenvalues --    0.13833   0.14262   0.14425   0.14825   0.15067
  Beta virt. eigenvalues --    0.15270   0.15935   0.16389   0.16596   0.16719
  Beta virt. eigenvalues --    0.17288   0.17426   0.17620   0.17853   0.18481
  Beta virt. eigenvalues --    0.19121   0.19464   0.20150   0.20814   0.20956
  Beta virt. eigenvalues --    0.21212   0.22256   0.22384   0.22668   0.22963
  Beta virt. eigenvalues --    0.24076   0.24474   0.25210   0.25820   0.26123
  Beta virt. eigenvalues --    0.26668   0.27191   0.27732   0.28262   0.28720
  Beta virt. eigenvalues --    0.29056   0.29695   0.29851   0.30251   0.31121
  Beta virt. eigenvalues --    0.31981   0.32636   0.32896   0.33233   0.33439
  Beta virt. eigenvalues --    0.33691   0.34361   0.35723   0.36215   0.36452
  Beta virt. eigenvalues --    0.36628   0.37738   0.38112   0.38565   0.39434
  Beta virt. eigenvalues --    0.40051   0.40220   0.40858   0.42091   0.42897
  Beta virt. eigenvalues --    0.44197   0.45279   0.45997   0.46885   0.47420
  Beta virt. eigenvalues --    0.47929   0.49310   0.49632   0.51365   0.53411
  Beta virt. eigenvalues --    0.54521   0.56039   0.58492   0.58794   0.60042
  Beta virt. eigenvalues --    0.60622   0.62129   0.65023   0.71942   0.73794
  Beta virt. eigenvalues --    0.74368   0.76037   0.76555   0.77235   0.77760
  Beta virt. eigenvalues --    0.78910   0.79483   0.80611   0.81611   0.83940
  Beta virt. eigenvalues --    0.84597   0.86376   0.87142   0.87720   0.89485
  Beta virt. eigenvalues --    0.90751   0.92703   0.93117   0.94803   0.95704
  Beta virt. eigenvalues --    0.97483   0.98015   0.99292   1.00328   1.02397
  Beta virt. eigenvalues --    1.04369   1.04845   1.05977   1.07777   1.08138
  Beta virt. eigenvalues --    1.09674   1.10701   1.11775   1.12210   1.12427
  Beta virt. eigenvalues --    1.13682   1.15041   1.16212   1.16886   1.17943
  Beta virt. eigenvalues --    1.20090   1.21388   1.22412   1.22899   1.25407
  Beta virt. eigenvalues --    1.25717   1.26937   1.28503   1.29294   1.29896
  Beta virt. eigenvalues --    1.30824   1.32339   1.34229   1.36123   1.38056
  Beta virt. eigenvalues --    1.39056   1.40392   1.41767   1.42504   1.44896
  Beta virt. eigenvalues --    1.45604   1.48719   1.48989   1.51175   1.53424
  Beta virt. eigenvalues --    1.53975   1.55316   1.57401   1.59675   1.61153
  Beta virt. eigenvalues --    1.62312   1.64410   1.66410   1.68450   1.70440
  Beta virt. eigenvalues --    1.72752   1.73187   1.75811   1.76543   1.78722
  Beta virt. eigenvalues --    1.81286   1.84119   1.86246   1.88114   1.89567
  Beta virt. eigenvalues --    1.90398   1.92876   1.94197   1.95618   1.96714
  Beta virt. eigenvalues --    1.98545   2.00967   2.02635   2.04034   2.05807
  Beta virt. eigenvalues --    2.05980   2.08083   2.09552   2.11532   2.13582
  Beta virt. eigenvalues --    2.13928   2.15528   2.16460   2.17292   2.19006
  Beta virt. eigenvalues --    2.22331   2.24667   2.25204   2.27484   2.30315
  Beta virt. eigenvalues --    2.32781   2.34325   2.36712   2.37669   2.38989
  Beta virt. eigenvalues --    2.40405   2.42520   2.43265   2.44369   2.45672
  Beta virt. eigenvalues --    2.46114   2.47174   2.48710   2.50351   2.51027
  Beta virt. eigenvalues --    2.52750   2.53142   2.55677   2.56612   2.58776
  Beta virt. eigenvalues --    2.59384   2.61384   2.61883   2.63815   2.65258
  Beta virt. eigenvalues --    2.66822   2.68375   2.69276   2.72563   2.74521
  Beta virt. eigenvalues --    2.75267   2.76396   2.77404   2.78673   2.79759
  Beta virt. eigenvalues --    2.81258   2.82036   2.82779   2.84524   2.85916
  Beta virt. eigenvalues --    2.87307   2.89403   2.91234   2.93084   2.96122
  Beta virt. eigenvalues --    2.97530   2.99171   3.01855   3.02706   3.04525
  Beta virt. eigenvalues --    3.06222   3.06351   3.09838   3.11541   3.15588
  Beta virt. eigenvalues --    3.17151   3.18892   3.21531   3.24267   3.29629
  Beta virt. eigenvalues --    3.33544   3.34073   3.36475   3.37296   3.40444
  Beta virt. eigenvalues --    3.41463   3.52344   3.53990   3.58986   3.59415
  Beta virt. eigenvalues --    3.62758   3.66238   3.67432   3.69833   3.71329
  Beta virt. eigenvalues --    3.83037   4.04550   4.13946   4.20617   4.50000
  Beta virt. eigenvalues --    4.53200   4.59582   4.61104   4.64222   4.68728
  Beta virt. eigenvalues --    4.74127   4.77104   4.80980   4.83173   4.92444
  Beta virt. eigenvalues --    4.99122   5.17612  40.95225
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.283588  -1.212530   0.260979  -0.014833   0.037801   0.015141
     2  C   -1.212530   9.386422  -0.871570   0.104529  -0.169979  -0.113829
     3  C    0.260979  -0.871570   5.891451   0.342760   0.457117   0.462702
     4  H   -0.014833   0.104529   0.342760   0.646919  -0.062409  -0.052006
     5  H    0.037801  -0.169979   0.457117  -0.062409   0.510705   0.009280
     6  H    0.015141  -0.113829   0.462702  -0.052006   0.009280   0.465339
     7  N    0.098879  -0.360896   0.102107  -0.012315   0.015525   0.007804
     8  H   -0.090863  -0.366181  -0.210875  -0.105736  -0.029267  -0.026905
     9  H    0.031321  -0.150483   0.011579  -0.003987   0.002464  -0.000515
    10  H   -0.000744  -0.032945   0.006181  -0.000327  -0.002761  -0.000867
    11  O    0.446702  -0.329553   0.071044  -0.003523   0.004164   0.010881
    12  H   -0.054497   0.057539  -0.026370  -0.004151   0.003425   0.000785
    13  O    0.055901   0.257379  -0.069649   0.010378  -0.004364  -0.001122
    14  H    0.001158   0.000438  -0.001063  -0.000136  -0.000054  -0.000040
    15  C    0.008201   0.001465  -0.000993  -0.000080  -0.000279   0.000017
    16  O    0.018290  -0.017116   0.001911   0.000604  -0.000163  -0.000048
    17  H    0.000843   0.000456  -0.000687   0.000338  -0.000045  -0.000033
    18  H    0.000323  -0.000548   0.000018  -0.000088   0.000001   0.000002
    19  H    0.000325   0.000163   0.000071   0.000006   0.000001   0.000003
    20  C    0.047213   0.020069  -0.003568   0.001735  -0.000225  -0.000080
    21  H    0.011510  -0.000400  -0.002721   0.000932   0.000126  -0.000284
    22  N    0.076164  -0.020983  -0.005691  -0.001455   0.000090   0.000758
    23  C    0.022788  -0.050353   0.011989  -0.003466   0.000762   0.000230
    24  H    0.000740  -0.000081  -0.000017   0.000006   0.000003  -0.000005
    25  O    0.001900  -0.000729   0.000165   0.000023  -0.000007  -0.000002
    26  H   -0.034861   0.015029   0.004832   0.001927   0.000657   0.000265
    27  Cu  -0.447405  -0.101514   0.075878  -0.026829   0.013080   0.003559
    28  Cl  -0.063506   0.056343  -0.008039   0.005927  -0.002664  -0.001259
               7          8          9         10         11         12
     1  C    0.098879  -0.090863   0.031321  -0.000744   0.446702  -0.054497
     2  C   -0.360896  -0.366181  -0.150483  -0.032945  -0.329553   0.057539
     3  C    0.102107  -0.210875   0.011579   0.006181   0.071044  -0.026370
     4  H   -0.012315  -0.105736  -0.003987  -0.000327  -0.003523  -0.004151
     5  H    0.015525  -0.029267   0.002464  -0.002761   0.004164   0.003425
     6  H    0.007804  -0.026905  -0.000515  -0.000867   0.010881   0.000785
     7  N    7.208772   0.070894   0.355494   0.329818   0.020856   0.003031
     8  H    0.070894   1.480038   0.022646   0.002635  -0.011706   0.017095
     9  H    0.355494   0.022646   0.319790  -0.017723   0.002523   0.000977
    10  H    0.329818   0.002635  -0.017723   0.330981  -0.001240  -0.000556
    11  O    0.020856  -0.011706   0.002523  -0.001240   8.089461   0.227781
    12  H    0.003031   0.017095   0.000977  -0.000556   0.227781   0.327029
    13  O   -0.012858  -0.119858  -0.002168   0.003083  -0.110792   0.007885
    14  H    0.001545   0.002454   0.001037  -0.000254   0.000044   0.000005
    15  C    0.009755   0.004458  -0.001849   0.000725   0.000373  -0.000027
    16  O    0.012731   0.006436   0.001403  -0.000692   0.001233   0.000455
    17  H   -0.002308   0.000191   0.000150  -0.000246   0.000226   0.000001
    18  H   -0.000099   0.000236  -0.000032   0.000019  -0.000004  -0.000001
    19  H    0.000645  -0.000112  -0.000193   0.000049  -0.000001  -0.000001
    20  C    0.035027  -0.017000  -0.001477   0.001963   0.001725   0.000540
    21  H    0.004215  -0.002832   0.000496   0.000184  -0.001409   0.000431
    22  N   -0.007326  -0.009861   0.004933   0.000472  -0.000678   0.000560
    23  C   -0.029173   0.007124   0.004862  -0.001518   0.000583   0.000101
    24  H    0.000123   0.000063   0.000166  -0.000023   0.000039   0.000019
    25  O    0.000320  -0.000225  -0.001567   0.000172   0.000054   0.000030
    26  H   -0.001170  -0.021390  -0.002474  -0.000525  -0.001821   0.000366
    27  Cu  -0.228494   0.030349  -0.012861  -0.012720  -0.035380  -0.010022
    28  Cl   0.008956   0.000649  -0.005267   0.004071  -0.001407  -0.000338
              13         14         15         16         17         18
     1  C    0.055901   0.001158   0.008201   0.018290   0.000843   0.000323
     2  C    0.257379   0.000438   0.001465  -0.017116   0.000456  -0.000548
     3  C   -0.069649  -0.001063  -0.000993   0.001911  -0.000687   0.000018
     4  H    0.010378  -0.000136  -0.000080   0.000604   0.000338  -0.000088
     5  H   -0.004364  -0.000054  -0.000279  -0.000163  -0.000045   0.000001
     6  H   -0.001122  -0.000040   0.000017  -0.000048  -0.000033   0.000002
     7  N   -0.012858   0.001545   0.009755   0.012731  -0.002308  -0.000099
     8  H   -0.119858   0.002454   0.004458   0.006436   0.000191   0.000236
     9  H   -0.002168   0.001037  -0.001849   0.001403   0.000150  -0.000032
    10  H    0.003083  -0.000254   0.000725  -0.000692  -0.000246   0.000019
    11  O   -0.110792   0.000044   0.000373   0.001233   0.000226  -0.000004
    12  H    0.007885   0.000005  -0.000027   0.000455   0.000001  -0.000001
    13  O    8.173417  -0.000862   0.005145  -0.025475  -0.001657  -0.000026
    14  H   -0.000862   0.638938   0.524805   0.009924   0.008743  -0.066077
    15  C    0.005145   0.524805   5.623235  -0.008560   0.007440   0.378306
    16  O   -0.025475   0.009924  -0.008560   8.228446   0.006566  -0.004368
    17  H   -0.001657   0.008743   0.007440   0.006566   0.322303  -0.007971
    18  H   -0.000026  -0.066077   0.378306  -0.004368  -0.007971   0.541762
    19  H    0.000074  -0.049242   0.376114  -0.002149  -0.002985   0.002055
    20  C    0.006998   0.066637   0.089769   0.301723   0.013012  -0.014606
    21  H    0.009987  -0.004418  -0.001079  -0.004285  -0.015528   0.004664
    22  N   -0.000815   0.023606  -0.059688   0.062533   0.352479  -0.003108
    23  C   -0.020633  -0.172376  -0.265927  -0.076199  -0.048239  -0.030698
    24  H    0.000363  -0.002315  -0.014237   0.009934  -0.000282   0.003367
    25  O    0.001556  -0.004647   0.010330  -0.105522  -0.002560   0.004559
    26  H    0.030765  -0.167251  -0.328906  -0.130796  -0.004123   0.000222
    27  Cu   0.209946   0.018546   0.142411   0.138136  -0.023393  -0.000915
    28  Cl   0.003597   0.001481  -0.051780  -0.025612  -0.008645   0.000938
              19         20         21         22         23         24
     1  C    0.000325   0.047213   0.011510   0.076164   0.022788   0.000740
     2  C    0.000163   0.020069  -0.000400  -0.020983  -0.050353  -0.000081
     3  C    0.000071  -0.003568  -0.002721  -0.005691   0.011989  -0.000017
     4  H    0.000006   0.001735   0.000932  -0.001455  -0.003466   0.000006
     5  H    0.000001  -0.000225   0.000126   0.000090   0.000762   0.000003
     6  H    0.000003  -0.000080  -0.000284   0.000758   0.000230  -0.000005
     7  N    0.000645   0.035027   0.004215  -0.007326  -0.029173   0.000123
     8  H   -0.000112  -0.017000  -0.002832  -0.009861   0.007124   0.000063
     9  H   -0.000193  -0.001477   0.000496   0.004933   0.004862   0.000166
    10  H    0.000049   0.001963   0.000184   0.000472  -0.001518  -0.000023
    11  O   -0.000001   0.001725  -0.001409  -0.000678   0.000583   0.000039
    12  H   -0.000001   0.000540   0.000431   0.000560   0.000101   0.000019
    13  O    0.000074   0.006998   0.009987  -0.000815  -0.020633   0.000363
    14  H   -0.049242   0.066637  -0.004418   0.023606  -0.172376  -0.002315
    15  C    0.376114   0.089769  -0.001079  -0.059688  -0.265927  -0.014237
    16  O   -0.002149   0.301723  -0.004285   0.062533  -0.076199   0.009934
    17  H   -0.002985   0.013012  -0.015528   0.352479  -0.048239  -0.000282
    18  H    0.002055  -0.014606   0.004664  -0.003108  -0.030698   0.003367
    19  H    0.498709  -0.031650   0.000250   0.001696  -0.018280   0.001123
    20  C   -0.031650   5.432981   0.015764  -0.022804  -0.171291  -0.034286
    21  H    0.000250   0.015764   0.348762   0.307454  -0.092621   0.001472
    22  N    0.001696  -0.022804   0.307454   7.481177  -0.002543   0.005492
    23  C   -0.018280  -0.171291  -0.092621  -0.002543   6.894379   0.029639
    24  H    0.001123  -0.034286   0.001472   0.005492   0.029639   0.335453
    25  O    0.011603   0.310655   0.003146   0.000051  -0.162586   0.224511
    26  H    0.022585  -0.157240   0.029790  -0.132333   0.162993   0.007912
    27  Cu   0.006657  -0.277193  -0.031508  -0.443177  -0.031755  -0.008517
    28  Cl  -0.002766  -0.028835   0.004068  -0.010723   0.034562  -0.000048
              25         26         27         28
     1  C    0.001900  -0.034861  -0.447405  -0.063506
     2  C   -0.000729   0.015029  -0.101514   0.056343
     3  C    0.000165   0.004832   0.075878  -0.008039
     4  H    0.000023   0.001927  -0.026829   0.005927
     5  H   -0.000007   0.000657   0.013080  -0.002664
     6  H   -0.000002   0.000265   0.003559  -0.001259
     7  N    0.000320  -0.001170  -0.228494   0.008956
     8  H   -0.000225  -0.021390   0.030349   0.000649
     9  H   -0.001567  -0.002474  -0.012861  -0.005267
    10  H    0.000172  -0.000525  -0.012720   0.004071
    11  O    0.000054  -0.001821  -0.035380  -0.001407
    12  H    0.000030   0.000366  -0.010022  -0.000338
    13  O    0.001556   0.030765   0.209946   0.003597
    14  H   -0.004647  -0.167251   0.018546   0.001481
    15  C    0.010330  -0.328906   0.142411  -0.051780
    16  O   -0.105522  -0.130796   0.138136  -0.025612
    17  H   -0.002560  -0.004123  -0.023393  -0.008645
    18  H    0.004559   0.000222  -0.000915   0.000938
    19  H    0.011603   0.022585   0.006657  -0.002766
    20  C    0.310655  -0.157240  -0.277193  -0.028835
    21  H    0.003146   0.029790  -0.031508   0.004068
    22  N    0.000051  -0.132333  -0.443177  -0.010723
    23  C   -0.162586   0.162993  -0.031755   0.034562
    24  H    0.224511   0.007912  -0.008517  -0.000048
    25  O    8.129988   0.017110  -0.023677  -0.002503
    26  H    0.017110   1.520088  -0.212339   0.043858
    27  Cu  -0.023677  -0.212339  30.162499   0.110431
    28  Cl  -0.002503   0.043858   0.110431  17.405644
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.030345  -0.000833   0.015544  -0.000714  -0.000559   0.000823
     2  C   -0.000833   0.146987  -0.062606   0.012172  -0.008889  -0.004244
     3  C    0.015544  -0.062606   0.009072  -0.008719   0.006404   0.002413
     4  H   -0.000714   0.012172  -0.008719   0.001015  -0.000598  -0.000124
     5  H   -0.000559  -0.008889   0.006404  -0.000598   0.000887   0.000297
     6  H    0.000823  -0.004244   0.002413  -0.000124   0.000297   0.000072
     7  N   -0.020972   0.002323   0.006581   0.000935   0.000564   0.000447
     8  H    0.000999  -0.024895   0.018137  -0.000010  -0.000014   0.000244
     9  H   -0.001202  -0.002541   0.002402   0.000086   0.000011  -0.000016
    10  H    0.001713  -0.001923  -0.000545  -0.000251   0.000263   0.000005
    11  O    0.001833  -0.019864   0.009032  -0.000338   0.000313   0.000228
    12  H   -0.000075   0.003560  -0.001791  -0.000010  -0.000051  -0.000072
    13  O    0.018794  -0.023416   0.003192  -0.000936   0.000607  -0.000179
    14  H    0.000085   0.000208  -0.000192   0.000016   0.000002  -0.000006
    15  C    0.003224  -0.002580   0.000061  -0.000097   0.000061  -0.000018
    16  O    0.003485  -0.004436   0.000633  -0.000197   0.000090   0.000007
    17  H    0.000641  -0.000158  -0.000185  -0.000079   0.000010   0.000003
    18  H    0.000064  -0.000179   0.000082  -0.000005   0.000003   0.000000
    19  H    0.000019  -0.000032   0.000006  -0.000002   0.000000   0.000000
    20  C   -0.003619   0.001895   0.000503   0.000074  -0.000008   0.000017
    21  H   -0.000881  -0.000648   0.000917  -0.000093   0.000015   0.000027
    22  N   -0.008450   0.013208  -0.003946   0.000529  -0.000239  -0.000004
    23  C   -0.002358   0.001552   0.000103   0.000173  -0.000070   0.000011
    24  H   -0.000024  -0.000009   0.000018   0.000000   0.000000   0.000000
    25  O    0.000240  -0.000240   0.000055  -0.000004   0.000002   0.000000
    26  H   -0.002650   0.000835   0.001154   0.000020  -0.000086   0.000056
    27  Cu   0.017101  -0.014277  -0.002816  -0.001899   0.001079   0.000001
    28  Cl   0.002776  -0.004308   0.000334  -0.000103   0.000185  -0.000030
               7          8          9         10         11         12
     1  C   -0.020972   0.000999  -0.001202   0.001713   0.001833  -0.000075
     2  C    0.002323  -0.024895  -0.002541  -0.001923  -0.019864   0.003560
     3  C    0.006581   0.018137   0.002402  -0.000545   0.009032  -0.001791
     4  H    0.000935  -0.000010   0.000086  -0.000251  -0.000338  -0.000010
     5  H    0.000564  -0.000014   0.000011   0.000263   0.000313  -0.000051
     6  H    0.000447   0.000244  -0.000016   0.000005   0.000228  -0.000072
     7  N    0.147029  -0.004340  -0.004405  -0.000824   0.000363  -0.000387
     8  H   -0.004340   0.001057  -0.000519   0.000864   0.000806   0.000163
     9  H   -0.004405  -0.000519  -0.002482   0.000531   0.000033  -0.000014
    10  H   -0.000824   0.000864   0.000531  -0.003257   0.000129  -0.000003
    11  O    0.000363   0.000806   0.000033   0.000129   0.008055  -0.001656
    12  H   -0.000387   0.000163  -0.000014  -0.000003  -0.001656   0.000988
    13  O   -0.011202   0.004417   0.000758  -0.000256   0.000727   0.000307
    14  H    0.000417   0.000040   0.000005  -0.000052  -0.000003   0.000001
    15  C    0.000379   0.000265   0.000416  -0.000163   0.000060   0.000016
    16  O   -0.003202   0.000515   0.000911  -0.000092   0.000271   0.000015
    17  H    0.000352   0.000177   0.000048  -0.000044  -0.000008   0.000001
    18  H   -0.000223  -0.000030   0.000001   0.000014   0.000006   0.000000
    19  H   -0.000031  -0.000005   0.000016   0.000005   0.000001   0.000000
    20  C   -0.001546  -0.000418  -0.000395   0.000190  -0.000039  -0.000013
    21  H   -0.001776  -0.000221  -0.000002   0.000080   0.000209  -0.000013
    22  N    0.012443   0.000677  -0.000868  -0.000316  -0.000689  -0.000054
    23  C   -0.001069  -0.000449  -0.000101   0.000225  -0.000004  -0.000004
    24  H   -0.000055  -0.000006  -0.000007   0.000003   0.000003   0.000000
    25  O   -0.000274  -0.000032   0.000061   0.000014   0.000007   0.000002
    26  H   -0.002114  -0.000349  -0.000605   0.000197  -0.000052  -0.000027
    27  Cu  -0.031070   0.004339   0.004906   0.000316  -0.001096   0.000215
    28  Cl  -0.006677   0.000478   0.000229  -0.000474   0.000029   0.000033
              13         14         15         16         17         18
     1  C    0.018794   0.000085   0.003224   0.003485   0.000641   0.000064
     2  C   -0.023416   0.000208  -0.002580  -0.004436  -0.000158  -0.000179
     3  C    0.003192  -0.000192   0.000061   0.000633  -0.000185   0.000082
     4  H   -0.000936   0.000016  -0.000097  -0.000197  -0.000079  -0.000005
     5  H    0.000607   0.000002   0.000061   0.000090   0.000010   0.000003
     6  H   -0.000179  -0.000006  -0.000018   0.000007   0.000003   0.000000
     7  N   -0.011202   0.000417   0.000379  -0.003202   0.000352  -0.000223
     8  H    0.004417   0.000040   0.000265   0.000515   0.000177  -0.000030
     9  H    0.000758   0.000005   0.000416   0.000911   0.000048   0.000001
    10  H   -0.000256  -0.000052  -0.000163  -0.000092  -0.000044   0.000014
    11  O    0.000727  -0.000003   0.000060   0.000271  -0.000008   0.000006
    12  H    0.000307   0.000001   0.000016   0.000015   0.000001   0.000000
    13  O    0.061175  -0.000199   0.001170   0.003759  -0.000187   0.000231
    14  H   -0.000199  -0.000210  -0.008008  -0.000447  -0.000104  -0.000387
    15  C    0.001170  -0.008008  -0.022025  -0.003882  -0.001343   0.004951
    16  O    0.003759  -0.000447  -0.003882   0.004205  -0.000611   0.000263
    17  H   -0.000187  -0.000104  -0.001343  -0.000611  -0.003531   0.000212
    18  H    0.000231  -0.000387   0.004951   0.000263   0.000212   0.001187
    19  H    0.000034  -0.000068   0.003134   0.000034   0.000013   0.000342
    20  C   -0.000198   0.001566   0.001120   0.006168   0.000827  -0.001538
    21  H    0.003416   0.000218   0.004575   0.001002   0.000673   0.000176
    22  N   -0.022121   0.001909  -0.004219  -0.007143  -0.002418   0.000146
    23  C   -0.000349   0.007737   0.005429   0.003922   0.001031  -0.006430
    24  H    0.000046   0.000012  -0.000276   0.000183   0.000024  -0.000033
    25  O    0.000409  -0.000035   0.004383   0.000325   0.000042   0.000216
    26  H    0.000709   0.002575   0.022871   0.003239   0.000761  -0.000247
    27  Cu  -0.015568  -0.004422  -0.008772  -0.005101   0.000819   0.001444
    28  Cl   0.001461   0.000023  -0.001576   0.000277  -0.000442   0.000087
              19         20         21         22         23         24
     1  C    0.000019  -0.003619  -0.000881  -0.008450  -0.002358  -0.000024
     2  C   -0.000032   0.001895  -0.000648   0.013208   0.001552  -0.000009
     3  C    0.000006   0.000503   0.000917  -0.003946   0.000103   0.000018
     4  H   -0.000002   0.000074  -0.000093   0.000529   0.000173   0.000000
     5  H    0.000000  -0.000008   0.000015  -0.000239  -0.000070   0.000000
     6  H    0.000000   0.000017   0.000027  -0.000004   0.000011   0.000000
     7  N   -0.000031  -0.001546  -0.001776   0.012443  -0.001069  -0.000055
     8  H   -0.000005  -0.000418  -0.000221   0.000677  -0.000449  -0.000006
     9  H    0.000016  -0.000395  -0.000002  -0.000868  -0.000101  -0.000007
    10  H    0.000005   0.000190   0.000080  -0.000316   0.000225   0.000003
    11  O    0.000001  -0.000039   0.000209  -0.000689  -0.000004   0.000003
    12  H    0.000000  -0.000013  -0.000013  -0.000054  -0.000004   0.000000
    13  O    0.000034  -0.000198   0.003416  -0.022121  -0.000349   0.000046
    14  H   -0.000068   0.001566   0.000218   0.001909   0.007737   0.000012
    15  C    0.003134   0.001120   0.004575  -0.004219   0.005429  -0.000276
    16  O    0.000034   0.006168   0.001002  -0.007143   0.003922   0.000183
    17  H    0.000013   0.000827   0.000673  -0.002418   0.001031   0.000024
    18  H    0.000342  -0.001538   0.000176   0.000146  -0.006430  -0.000033
    19  H    0.000404  -0.000685  -0.000002   0.000122  -0.003231  -0.000037
    20  C   -0.000685  -0.010010  -0.002595   0.000062   0.006700   0.000337
    21  H   -0.000002  -0.002595  -0.000915  -0.006984  -0.004619  -0.000023
    22  N    0.000122   0.000062  -0.006984   0.184584  -0.005110  -0.000186
    23  C   -0.003231   0.006700  -0.004619  -0.005110   0.011866   0.000593
    24  H   -0.000037   0.000337  -0.000023  -0.000186   0.000593   0.000173
    25  O    0.000140  -0.001973   0.000135  -0.000621  -0.005372  -0.000489
    26  H   -0.000047  -0.004122  -0.001664  -0.016672  -0.018732  -0.000136
    27  Cu   0.000063   0.007049   0.005926  -0.032287   0.003686   0.000137
    28  Cl   0.000037  -0.000559   0.000824  -0.012939   0.002180   0.000037
              25         26         27         28
     1  C    0.000240  -0.002650   0.017101   0.002776
     2  C   -0.000240   0.000835  -0.014277  -0.004308
     3  C    0.000055   0.001154  -0.002816   0.000334
     4  H   -0.000004   0.000020  -0.001899  -0.000103
     5  H    0.000002  -0.000086   0.001079   0.000185
     6  H    0.000000   0.000056   0.000001  -0.000030
     7  N   -0.000274  -0.002114  -0.031070  -0.006677
     8  H   -0.000032  -0.000349   0.004339   0.000478
     9  H    0.000061  -0.000605   0.004906   0.000229
    10  H    0.000014   0.000197   0.000316  -0.000474
    11  O    0.000007  -0.000052  -0.001096   0.000029
    12  H    0.000002  -0.000027   0.000215   0.000033
    13  O    0.000409   0.000709  -0.015568   0.001461
    14  H   -0.000035   0.002575  -0.004422   0.000023
    15  C    0.004383   0.022871  -0.008772  -0.001576
    16  O    0.000325   0.003239  -0.005101   0.000277
    17  H    0.000042   0.000761   0.000819  -0.000442
    18  H    0.000216  -0.000247   0.001444   0.000087
    19  H    0.000140  -0.000047   0.000063   0.000037
    20  C   -0.001973  -0.004122   0.007049  -0.000559
    21  H    0.000135  -0.001664   0.005926   0.000824
    22  N   -0.000621  -0.016672  -0.032287  -0.012939
    23  C   -0.005372  -0.018732   0.003686   0.002180
    24  H   -0.000489  -0.000136   0.000137   0.000037
    25  O    0.001891   0.000179   0.000221   0.000043
    26  H    0.000179  -0.007997   0.023974   0.002298
    27  Cu   0.000221   0.023974   0.767366   0.008252
    28  Cl   0.000043   0.002298   0.008252   0.090067
 Mulliken charges and spin densities:
               1          2
     1  C    0.499471  -0.005342
     2  C   -0.100143   0.006663
     3  C   -0.499540  -0.004159
     4  H    0.175256   0.000840
     5  H    0.217018   0.000279
     6  H    0.220230  -0.000040
     7  N   -0.631858   0.081670
     8  H    0.367542   0.001891
     9  H    0.440755  -0.002743
    10  H    0.392791  -0.003651
    11  O   -0.380176  -0.001645
    12  H    0.447907   0.001131
    13  O   -0.406197   0.026599
    14  H    0.169374   0.000679
    15  C   -0.449145  -0.000845
    16  O   -0.399341   0.004192
    17  H    0.405954  -0.003478
    18  H    0.192069   0.000354
    19  H    0.185249   0.000229
    20  C    0.414446  -0.001211
    21  H    0.413836  -0.002242
    22  N   -0.596282   0.088413
    23  C    0.007644  -0.002690
    24  H    0.439386   0.000285
    25  O   -0.412146  -0.000675
    26  H    0.336829   0.003368
    27  Cu   0.016205   0.729585
    28  Cl  -0.467134   0.082543
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.499471  -0.005342
     2  C    0.267399   0.008554
     3  C    0.112965  -0.003079
     7  N    0.201688   0.075277
    11  O    0.067731  -0.000515
    13  O   -0.406197   0.026599
    15  C    0.097546   0.000417
    16  O   -0.399341   0.004192
    20  C    0.414446  -0.001211
    22  N    0.223508   0.082693
    23  C    0.344473   0.000678
    25  O    0.027240  -0.000390
    27  Cu   0.016205   0.729585
    28  Cl  -0.467134   0.082543
 APT charges:
               1
     1  C    1.878440
     2  C   -0.320402
     3  C    0.143550
     4  H   -0.028971
     5  H    0.072885
     6  H    0.086833
     7  N   -0.650449
     8  H    0.259298
     9  H    0.271399
    10  H    0.268148
    11  O   -1.000831
    12  H    0.446303
    13  O   -1.315911
    14  H   -0.017243
    15  C    0.183574
    16  O   -1.261399
    17  H    0.265840
    18  H    0.022398
    19  H    0.042066
    20  C    1.795334
    21  H    0.229632
    22  N   -0.540058
    23  C   -0.492304
    24  H    0.445716
    25  O   -1.001112
    26  H    0.420613
    27  Cu   1.702638
    28  Cl  -0.905986
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.878440
     2  C   -0.061103
     3  C    0.274297
     7  N   -0.110903
    11  O   -0.554528
    13  O   -1.315911
    15  C    0.230795
    16  O   -1.261399
    20  C    1.795334
    22  N   -0.044587
    23  C   -0.071691
    25  O   -0.555396
    27  Cu   1.702638
    28  Cl  -0.905986
 Electronic spatial extent (au):  <R**2>=           3815.2435
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.2920    Y=             -2.9541    Z=             -2.3087  Tot=              5.6990
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -21.8248   YY=           -109.2007   ZZ=            -90.9778
   XY=             -9.3478   XZ=            -10.5253   YZ=              0.6584
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             52.1763   YY=            -35.1996   ZZ=            -16.9767
   XY=             -9.3478   XZ=            -10.5253   YZ=              0.6584
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -57.2199  YYY=            -56.3669  ZZZ=            -12.7604  XYY=            -15.9038
  XXY=            -36.4430  XXZ=             -9.1108  XZZ=             -3.7128  YZZ=             15.5889
  YYZ=              0.7670  XYZ=             -0.6411
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1878.0934 YYYY=          -1371.5845 ZZZZ=           -399.2273 XXXY=            -61.6638
 XXXZ=             32.3293 YYYX=            -56.1553 YYYZ=             -4.2862 ZZZX=            -39.9498
 ZZZY=              7.4029 XXYY=           -556.9067 XXZZ=           -607.7218 YYZZ=           -299.1827
 XXYZ=             -9.6568 YYXZ=            -32.8500 ZZXY=             -0.9882
 N-N= 1.592282191188D+03 E-N=-9.690386707158D+03  KE= 2.739560121370D+03
  Exact polarizability: 186.178  -4.563 169.224 -10.884   2.805 144.396
 Approx polarizability: 156.710  -5.526 151.894 -11.433   4.719 142.068
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00245      -2.75290      -0.98230      -0.91827
     2  C(13)             -0.00041      -0.46247      -0.16502      -0.15426
     3  C(13)              0.00000       0.00097       0.00035       0.00032
     4  H(1)               0.00020       0.89104       0.31795       0.29722
     5  H(1)               0.00000       0.01964       0.00701       0.00655
     6  H(1)               0.00008       0.37889       0.13520       0.12638
     7  N(14)              0.06836      22.08644       7.88099       7.36724
     8  H(1)               0.00099       4.41402       1.57503       1.47236
     9  H(1)              -0.00122      -5.46486      -1.95000      -1.82288
    10  H(1)              -0.00166      -7.43330      -2.65239      -2.47948
    11  O(17)              0.00478      -2.89996      -1.03478      -0.96732
    12  H(1)               0.00028       1.25640       0.44831       0.41909
    13  O(17)              0.04697     -28.47328     -10.15997      -9.49766
    14  H(1)               0.00027       1.21219       0.43254       0.40434
    15  C(13)              0.00037       0.41585       0.14839       0.13871
    16  O(17)              0.00435      -2.63936      -0.94179      -0.88039
    17  H(1)              -0.00169      -7.56714      -2.70014      -2.52413
    18  H(1)               0.00002       0.08726       0.03113       0.02911
    19  H(1)               0.00021       0.95288       0.34001       0.31785
    20  C(13)             -0.00136      -1.53304      -0.54703      -0.51137
    21  H(1)              -0.00087      -3.88007      -1.38451      -1.29425
    22  N(14)              0.07947      25.67723       9.16227       8.56500
    23  C(13)             -0.00133      -1.49470      -0.53335      -0.49858
    24  H(1)               0.00002       0.10449       0.03729       0.03485
    25  O(17)              0.00060      -0.36100      -0.12881      -0.12042
    26  H(1)               0.00170       7.59062       2.70852       2.53196
    27  Cu(63)             0.01668      19.78697       7.06048       6.60022
    28  Cl(35)             0.04909      21.52592       7.68098       7.18027
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009167      0.000313     -0.009480
     2   Atom        0.011713      0.000347     -0.012060
     3   Atom        0.005545     -0.002817     -0.002728
     4   Atom        0.004953     -0.002375     -0.002578
     5   Atom        0.003207     -0.001417     -0.001790
     6   Atom        0.002941     -0.001458     -0.001483
     7   Atom        0.053352     -0.083445      0.030093
     8   Atom        0.010789     -0.005688     -0.005102
     9   Atom       -0.004139     -0.010765      0.014904
    10   Atom       -0.000571      0.003382     -0.002811
    11   Atom        0.005420     -0.002592     -0.002828
    12   Atom        0.001453     -0.000077     -0.001376
    13   Atom        0.019042     -0.008195     -0.010847
    14   Atom        0.005846     -0.002501     -0.003345
    15   Atom        0.005912     -0.002801     -0.003112
    16   Atom        0.015461     -0.012209     -0.003251
    17   Atom       -0.002115     -0.003349      0.005464
    18   Atom        0.003253     -0.001762     -0.001492
    19   Atom        0.002900     -0.001412     -0.001488
    20   Atom        0.004944     -0.001061     -0.003883
    21   Atom       -0.004262     -0.002401      0.006664
    22   Atom        0.023767     -0.062740      0.038973
    23   Atom        0.011948     -0.000412     -0.011536
    24   Atom        0.001148     -0.000078     -0.001070
    25   Atom        0.002291     -0.002505      0.000214
    26   Atom        0.019374     -0.010876     -0.008498
    27   Atom        0.448333     -0.062221     -0.386112
    28   Atom       -0.205875      0.437576     -0.231701
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.006169     -0.003920      0.006347
     2   Atom        0.010165     -0.001320      0.001039
     3   Atom       -0.000889      0.000547      0.000009
     4   Atom       -0.002676      0.002107     -0.000717
     5   Atom       -0.001539     -0.000819      0.000220
     6   Atom       -0.000033      0.000431     -0.000030
     7   Atom        0.006954     -0.128758     -0.006580
     8   Atom        0.000944      0.002665      0.000597
     9   Atom       -0.001174     -0.007113     -0.008651
    10   Atom       -0.008740     -0.012821      0.009123
    11   Atom        0.006854      0.001974      0.004564
    12   Atom        0.002055      0.000123      0.000341
    13   Atom        0.082573      0.088413      0.062635
    14   Atom        0.002343      0.000782      0.000552
    15   Atom        0.000220     -0.000303      0.000222
    16   Atom       -0.006434      0.028453     -0.007647
    17   Atom        0.003965     -0.015548     -0.007830
    18   Atom        0.000780     -0.001569     -0.000140
    19   Atom       -0.000286      0.000273      0.000004
    20   Atom       -0.006851      0.001592     -0.004944
    21   Atom        0.000276     -0.005977      0.015476
    22   Atom       -0.052393     -0.121059      0.055541
    23   Atom       -0.011780     -0.001908     -0.001122
    24   Atom       -0.001787      0.000652     -0.000527
    25   Atom       -0.003351      0.001971     -0.001727
    26   Atom       -0.002396      0.004318      0.000496
    27   Atom        0.652729     -3.116195      1.413714
    28   Atom        0.142225      0.010982      0.044400
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0143    -1.921    -0.686    -0.641  0.2650 -0.4756  0.8388
     1 C(13)  Bbb     0.0020     0.264     0.094     0.088 -0.3555  0.7604  0.5435
              Bcc     0.0124     1.658     0.591     0.553  0.8963  0.4422 -0.0324
 
              Baa    -0.0124    -1.668    -0.595    -0.556  0.1303 -0.1829  0.9745
     2 C(13)  Bbb    -0.0053    -0.705    -0.252    -0.235 -0.4880  0.8437  0.2236
              Bcc     0.0177     2.374     0.847     0.792  0.8631  0.5047 -0.0207
 
              Baa    -0.0029    -0.394    -0.141    -0.131  0.1201  0.9266 -0.3563
     3 C(13)  Bbb    -0.0027    -0.367    -0.131    -0.123 -0.0228  0.3614  0.9321
              Bcc     0.0057     0.761     0.272     0.254  0.9925 -0.1038  0.0646
 
              Baa    -0.0033    -1.736    -0.619    -0.579  0.2527  0.9436  0.2140
     4 H(1)   Bbb    -0.0031    -1.667    -0.595    -0.556 -0.2921 -0.1365  0.9466
              Bcc     0.0064     3.403     1.214     1.135  0.9224 -0.3017  0.2411
 
              Baa    -0.0019    -1.031    -0.368    -0.344  0.2623  0.4114  0.8729
     5 H(1)   Bbb    -0.0019    -0.997    -0.356    -0.333  0.1875  0.8656 -0.4644
              Bcc     0.0038     2.028     0.724     0.677  0.9466 -0.2855 -0.1499
 
              Baa    -0.0015    -0.818    -0.292    -0.273 -0.0880  0.3306  0.9397
     6 H(1)   Bbb    -0.0014    -0.773    -0.276    -0.258  0.0393  0.9438 -0.3283
              Bcc     0.0030     1.592     0.568     0.531  0.9953 -0.0080  0.0961
 
              Baa    -0.0876    -3.377    -1.205    -1.127  0.6727  0.0442  0.7386
     7 N(14)  Bbb    -0.0838    -3.232    -1.153    -1.078 -0.0575  0.9983 -0.0073
              Bcc     0.1714     6.609     2.358     2.205  0.7377  0.0375 -0.6741
 
              Baa    -0.0061    -3.250    -1.160    -1.084  0.0535  0.7852 -0.6169
     8 H(1)   Bbb    -0.0052    -2.772    -0.989    -0.924 -0.1648  0.6163  0.7701
              Bcc     0.0113     6.022     2.149     2.009  0.9849  0.0605  0.1623
 
              Baa    -0.0145    -7.756    -2.767    -2.587  0.3312  0.8806  0.3388
     9 H(1)   Bbb    -0.0048    -2.568    -0.916    -0.856  0.9046 -0.3985  0.1515
              Bcc     0.0193    10.323     3.684     3.443 -0.2684 -0.2563  0.9286
 
              Baa    -0.0146    -7.799    -2.783    -2.602  0.6487 -0.0691  0.7579
    10 H(1)   Bbb    -0.0059    -3.130    -1.117    -1.044  0.4883  0.8017 -0.3448
              Bcc     0.0205    10.929     3.900     3.645 -0.5837  0.5938  0.5538
 
              Baa    -0.0084     0.609     0.217     0.203 -0.3138  0.7865 -0.5318
    11 O(17)  Bbb    -0.0022     0.157     0.056     0.052 -0.5081  0.3341  0.7939
              Bcc     0.0106    -0.766    -0.273    -0.255  0.8021  0.5194  0.2948
 
              Baa    -0.0017    -0.889    -0.317    -0.297 -0.4183  0.6718 -0.6113
    12 H(1)   Bbb    -0.0012    -0.659    -0.235    -0.220 -0.3960  0.4708  0.7884
              Bcc     0.0029     1.548     0.552     0.516  0.8174  0.5719  0.0691
 
              Baa    -0.0871     6.302     2.249     2.102  0.7304 -0.2646 -0.6297
    13 O(17)  Bbb    -0.0711     5.145     1.836     1.716 -0.1902  0.8067 -0.5595
              Bcc     0.1582   -11.447    -4.084    -3.818  0.6560  0.5284  0.5389
 
              Baa    -0.0036    -1.942    -0.693    -0.648  0.0637 -0.5383  0.8404
    14 H(1)   Bbb    -0.0029    -1.548    -0.552    -0.516 -0.2629  0.8033  0.5344
              Bcc     0.0065     3.490     1.245     1.164  0.9627  0.2550  0.0904
 
              Baa    -0.0032    -0.435    -0.155    -0.145  0.0404 -0.4648  0.8845
    15 C(13)  Bbb    -0.0027    -0.360    -0.129    -0.120 -0.0063  0.8851  0.4654
              Bcc     0.0059     0.795     0.284     0.265  0.9992  0.0244 -0.0329
 
              Baa    -0.0244     1.765     0.630     0.589 -0.5425  0.2219  0.8102
    16 O(17)  Bbb    -0.0135     0.979     0.349     0.327  0.2832  0.9563 -0.0723
              Bcc     0.0379    -2.745    -0.979    -0.916  0.7909 -0.1902  0.5817
 
              Baa    -0.0147    -7.820    -2.790    -2.608  0.7407  0.1871  0.6452
    17 H(1)   Bbb    -0.0061    -3.257    -1.162    -1.086 -0.3579  0.9227  0.1434
              Bcc     0.0208    11.077     3.953     3.695 -0.5685 -0.3372  0.7504
 
              Baa    -0.0020    -1.077    -0.384    -0.359  0.3135 -0.5184  0.7956
    18 H(1)   Bbb    -0.0018    -0.970    -0.346    -0.323  0.0358  0.8437  0.5357
              Bcc     0.0038     2.047     0.730     0.683  0.9489  0.1394 -0.2831
 
              Baa    -0.0015    -0.806    -0.288    -0.269 -0.0762 -0.2541  0.9642
    19 H(1)   Bbb    -0.0014    -0.760    -0.271    -0.254  0.0475  0.9650  0.2581
              Bcc     0.0029     1.566     0.559     0.523  0.9960 -0.0655  0.0615
 
              Baa    -0.0085    -1.135    -0.405    -0.378  0.2791  0.6989  0.6585
    20 C(13)  Bbb    -0.0021    -0.288    -0.103    -0.096 -0.5721 -0.4297  0.6986
              Bcc     0.0106     1.422     0.508     0.474  0.7712 -0.5717  0.2799
 
              Baa    -0.0154    -8.204    -2.927    -2.737 -0.3409  0.7234 -0.6004
    21 H(1)   Bbb    -0.0038    -2.032    -0.725    -0.678  0.9193  0.3902 -0.0519
              Bcc     0.0192    10.236     3.652     3.414 -0.1967  0.5696  0.7980
 
              Baa    -0.0899    -3.469    -1.238    -1.157  0.7392  0.0530  0.6714
    22 N(14)  Bbb    -0.0870    -3.357    -1.198    -1.120  0.1670  0.9514 -0.2589
              Bcc     0.1770     6.826     2.436     2.277 -0.6524  0.3035  0.6944
 
              Baa    -0.0124    -1.658    -0.592    -0.553  0.2202  0.3042  0.9268
    23 C(13)  Bbb    -0.0067    -0.906    -0.323    -0.302  0.4668  0.8014 -0.3740
              Bcc     0.0191     2.564     0.915     0.855  0.8565 -0.5149 -0.0345
 
              Baa    -0.0014    -0.733    -0.262    -0.245  0.4663  0.7978  0.3821
    24 H(1)   Bbb    -0.0012    -0.662    -0.236    -0.221 -0.3942 -0.1992  0.8972
              Bcc     0.0026     1.395     0.498     0.465  0.7919 -0.5690  0.2216
 
              Baa    -0.0043     0.314     0.112     0.105  0.4055  0.8990  0.1656
    25 O(17)  Bbb    -0.0010     0.070     0.025     0.023 -0.4767  0.0534  0.8774
              Bcc     0.0053    -0.383    -0.137    -0.128  0.7800 -0.4347  0.4502
 
              Baa    -0.0114    -6.066    -2.164    -2.023  0.1207  0.9317 -0.3425
    26 H(1)   Bbb    -0.0088    -4.710    -1.681    -1.571 -0.1119  0.3555  0.9279
              Bcc     0.0202    10.776     3.845     3.595  0.9864 -0.0737  0.1472
 
              Baa    -3.7265  -527.605  -188.263  -175.990  0.5907 -0.3799  0.7119
    27 Cu(63) Bbb     0.4859    68.792    24.547    22.947  0.3620  0.9132  0.1869
              Bcc     3.2406   458.813   163.716   153.044  0.7211 -0.1473 -0.6770
 
              Baa    -0.2370   -12.403    -4.426    -4.137  0.8161 -0.1351 -0.5618
    28 Cl(35) Bbb    -0.2336   -12.226    -4.363    -4.078  0.5398 -0.1689  0.8247
              Bcc     0.4706    24.629     8.788     8.215  0.2063  0.9763  0.0650
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jul 26 15:49:53 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     248
 Leave Link  701 at Mon Jul 26 15:50:06 2021, MaxMem=  4294967296 cpu:       176.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 15:50:06 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 15:53:46 2021, MaxMem=  4294967296 cpu:      3496.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.68861848D+00-1.16224056D+00-9.08329151D-01
 Polarizability= 1.86177593D+02-4.56305086D+00 1.69224279D+02
                -1.08840114D+01 2.80530608D+00 1.44396086D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.012412320   -0.018311109    0.030185112
      2        6           0.036799870   -0.028225444   -0.009532449
      3        6          -0.073770588    0.035615865    0.020919228
      4        1          -0.009272137    0.022100863   -0.006780900
      5        1           0.001315767    0.002263578   -0.002254830
      6        1          -0.000228175    0.002254708    0.000228445
      7        7          -0.002938223    0.001993366   -0.005367064
      8        1           0.037808711   -0.004182154   -0.019158017
      9        1          -0.003590833   -0.001957070    0.000341614
     10        1           0.000803349    0.000551084    0.001166987
     11        8          -0.006605225   -0.003195746   -0.009503271
     12        1           0.002456639    0.000371446    0.003264245
     13        8           0.027554712   -0.007584176   -0.003173238
     14        1           0.015305750    0.013791000   -0.000246858
     15        6           0.043005992    0.010255423   -0.023685770
     16        8          -0.025937239   -0.009403381    0.013634621
     17        1          -0.000159486    0.000166152   -0.000992669
     18        1           0.002662429    0.002356870    0.001765243
     19        1          -0.001260397    0.001387758    0.001006837
     20        6           0.015759627   -0.023408274   -0.026322503
     21        1          -0.000371548    0.000751184   -0.004288477
     22        7          -0.025150809   -0.013236899   -0.038210374
     23        6          -0.046585953    0.049827441    0.083045279
     24        1          -0.002449332    0.000142219   -0.002691979
     25        8           0.002060618    0.004518163    0.006508964
     26        1           0.031457370   -0.032447662   -0.008533889
     27       29          -0.008806764   -0.002467557   -0.001236226
     28       17           0.002548196   -0.003927648   -0.000088057
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.083045279 RMS     0.020652256
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 15:53:46 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.056969848 RMS     0.012836429
 Search for a local minimum.
 Step number   1 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12836D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.01627  -0.00304  -0.00166  -0.00119   0.00144
     Eigenvalues ---    0.00200   0.00469   0.00586   0.00893   0.01031
     Eigenvalues ---    0.01481   0.01526   0.01912   0.02210   0.02808
     Eigenvalues ---    0.02869   0.03437   0.03589   0.03792   0.03891
     Eigenvalues ---    0.04035   0.04299   0.04565   0.04958   0.05054
     Eigenvalues ---    0.05572   0.05644   0.05821   0.05995   0.06151
     Eigenvalues ---    0.06935   0.07136   0.07799   0.08072   0.08551
     Eigenvalues ---    0.09567   0.10371   0.11742   0.11988   0.12345
     Eigenvalues ---    0.13019   0.13099   0.13407   0.14169   0.15079
     Eigenvalues ---    0.16134   0.16198   0.16698   0.17869   0.19802
     Eigenvalues ---    0.21676   0.21714   0.24304   0.24615   0.26671
     Eigenvalues ---    0.27579   0.31756   0.32241   0.33435   0.34749
     Eigenvalues ---    0.35666   0.36240   0.36498   0.36807   0.37036
     Eigenvalues ---    0.42629   0.42919   0.46975   0.47302   0.47849
     Eigenvalues ---    0.47863   0.51663   0.52997   0.55622   0.55718
     Eigenvalues ---    0.80336   0.82911   0.91387
 Eigenvalue     1 is  -1.63D-02 should be greater than     0.000000 Eigenvector:
                          D44       D52       D47       D55       A43
   1                    0.36616  -0.33177   0.33175  -0.30937   0.30886
                          D58       A41       D42       D46       D36
   1                   -0.28605   0.17818   0.17372   0.16388   0.14472
 Eigenvalue     2 is  -3.04D-03 should be greater than     0.000000 Eigenvector:
                          D37       D43       D40       D36       D42
   1                    0.36739   0.36160   0.33182   0.30078   0.29499
                          D39       D35       D41       D38       D66
   1                    0.26521   0.23108   0.22529   0.19550  -0.15198
 Eigenvalue     3 is  -1.66D-03 should be greater than     0.000000 Eigenvector:
                          D12       D13       D1        D11       D4
   1                    0.29354   0.29318  -0.25964   0.25862  -0.25102
                          D21       D22       R10       D20       D31
   1                    0.23481   0.22931  -0.22349   0.20676  -0.15286
 Eigenvalue     4 is  -1.19D-03 should be greater than     0.000000 Eigenvector:
                          D66       D64       D62       D27       D29
   1                    0.34324   0.33391   0.32973  -0.30108  -0.28754
                          D31       A51       D12       D13       D11
   1                   -0.27691  -0.27484  -0.15310  -0.15158  -0.13172
 RFO step:  Lambda=-1.02074587D-01 EMin=-1.62747738D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.447
 Iteration  1 RMS(Cart)=  0.08245516 RMS(Int)=  0.00381917
 Iteration  2 RMS(Cart)=  0.00875796 RMS(Int)=  0.00171422
 Iteration  3 RMS(Cart)=  0.00003422 RMS(Int)=  0.00171405
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00171405
 ITry= 1 IFail=0 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86201   0.00718   0.00000  -0.01525  -0.01505   2.84696
    R2        2.46407   0.00640   0.00000   0.00498   0.00498   2.46905
    R3        2.30149   0.02350   0.00000   0.01185   0.01174   2.31323
    R4        2.88941   0.04516   0.00000   0.03389   0.03386   2.92327
    R5        2.77922  -0.00119   0.00000  -0.00340  -0.00312   2.77610
    R6        2.18042   0.01642   0.00000  -0.00241  -0.00241   2.17801
    R7        2.05133   0.01215   0.00000   0.00399   0.00399   2.05533
    R8        2.04973  -0.00055   0.00000   0.00002   0.00002   2.04975
    R9        2.04882  -0.00096   0.00000  -0.00078  -0.00078   2.04803
   R10        2.33299   0.05159   0.00000   0.11911   0.11915   2.45214
   R11        1.91155   0.00001   0.00000   0.00042   0.00042   1.91196
   R12        1.90839   0.00065   0.00000   0.00043   0.00043   1.90882
   R13        3.83596   0.00273   0.00000   0.00070   0.00074   3.83670
   R14        1.81476  -0.00048   0.00000  -0.00061  -0.00061   1.81414
   R15        3.94347  -0.00148   0.00000  -0.01859  -0.01891   3.92457
   R16        2.04996   0.00408   0.00000  -0.01832  -0.01832   2.03164
   R17        2.05012   0.00012   0.00000   0.00056   0.00056   2.05068
   R18        2.04922  -0.00104   0.00000   0.00260   0.00260   2.05182
   R19        2.88817   0.05697   0.00000   0.01944   0.01944   2.90761
   R20        2.28888   0.02664   0.00000   0.00628   0.00628   2.29516
   R21        1.90840   0.00063   0.00000   0.00002   0.00002   1.90842
   R22        2.86720   0.00672   0.00000  -0.00883  -0.00883   2.85837
   R23        2.48017  -0.00139   0.00000   0.00439   0.00439   2.48456
   R24        1.91080   0.00230   0.00000   0.00264   0.00264   1.91344
   R25        2.78228   0.04144   0.00000   0.01510   0.01510   2.79739
   R26        3.83322   0.00429   0.00000  -0.01166  -0.01166   3.82156
   R27        2.33236  -0.03947   0.00000  -0.08633  -0.08633   2.24603
   R28        1.81397  -0.00064   0.00000  -0.00110  -0.00110   1.81286
   R29        4.30797  -0.00319   0.00000  -0.00623  -0.00623   4.30174
    A1        2.08748  -0.00123   0.00000   0.00220   0.00195   2.08943
    A2        2.11737   0.00205   0.00000   0.00298   0.00348   2.12085
    A3        2.07786  -0.00084   0.00000  -0.00515  -0.00540   2.07246
    A4        1.91905   0.02240   0.00000   0.05802   0.05725   1.97630
    A5        1.86965  -0.00912   0.00000  -0.00326  -0.00420   1.86544
    A6        1.09694   0.01966   0.00000   0.03743   0.03770   1.13464
    A7        1.93859   0.00403   0.00000   0.01995   0.01893   1.95752
    A8        1.80701  -0.00926   0.00000  -0.01448  -0.01513   1.79188
    A9        1.93895   0.01718   0.00000   0.01786   0.01751   1.95646
   A10        1.90231   0.00459   0.00000   0.00458   0.00433   1.90663
   A11        1.94024  -0.00533   0.00000  -0.00888  -0.00847   1.93177
   A12        1.90198  -0.01028   0.00000  -0.01051  -0.01039   1.89160
   A13        1.89626  -0.00540   0.00000  -0.00285  -0.00277   1.89349
   A14        1.23213   0.01773   0.00000   0.02301   0.02350   1.25564
   A15        1.88292  -0.00148   0.00000  -0.00088  -0.00093   1.88199
   A16        2.58622  -0.00859   0.00000  -0.02094  -0.02057   2.56564
   A17        1.77871   0.00889   0.00000   0.01782   0.01722   1.79593
   A18        1.92574  -0.00157   0.00000  -0.00377  -0.00394   1.92179
   A19        1.93029  -0.00551   0.00000   0.00005  -0.00023   1.93005
   A20        1.96706   0.00934   0.00000  -0.00018   0.00042   1.96748
   A21        1.85473   0.00145   0.00000  -0.00059  -0.00046   1.85427
   A22        1.85560  -0.00685   0.00000  -0.01221  -0.01233   1.84327
   A23        1.92573   0.00267   0.00000   0.01619   0.01588   1.94162
   A24        1.98945  -0.00503   0.00000  -0.00803  -0.00803   1.98142
   A25        1.99496  -0.00376   0.00000  -0.00144  -0.00140   1.99356
   A26        1.90240  -0.01284   0.00000   0.01009   0.01009   1.91250
   A27        1.90226  -0.01097   0.00000   0.00721   0.00721   1.90946
   A28        1.93344   0.02885   0.00000  -0.00385  -0.00385   1.92959
   A29        1.88250  -0.00154   0.00000  -0.02041  -0.02041   1.86209
   A30        1.90624   0.00063   0.00000   0.00267   0.00267   1.90890
   A31        1.93602  -0.00515   0.00000   0.00400   0.00399   1.94001
   A32        2.13664   0.01494   0.00000   0.00741   0.00739   2.14403
   A33        2.08402  -0.00805   0.00000  -0.00633  -0.00635   2.07766
   A34        2.06200  -0.00681   0.00000  -0.00070  -0.00072   2.06128
   A35        1.85614   0.00000   0.00000  -0.00302  -0.00310   1.85304
   A36        1.91507  -0.00444   0.00000  -0.00542  -0.00551   1.90956
   A37        1.92405  -0.00012   0.00000   0.00874   0.00843   1.93248
   A38        1.91990  -0.00001   0.00000   0.01330   0.01349   1.93339
   A39        1.85366  -0.00575   0.00000   0.01845   0.01854   1.87220
   A40        1.98955   0.00971   0.00000  -0.02949  -0.02951   1.96004
   A41        1.91654   0.02102   0.00000   0.12033   0.11422   2.03077
   A42        1.93940   0.02077   0.00000   0.08818   0.07985   2.01925
   A43        1.20916   0.01450   0.00000   0.13650   0.13227   1.34142
   A44        1.89185  -0.00654   0.00000   0.01648   0.00319   1.89504
   A45        1.21521   0.00291   0.00000   0.00925   0.00524   1.22045
   A46        1.28545   0.01893   0.00000   0.08268   0.08040   1.36585
   A47        1.98578  -0.00517   0.00000   0.00039   0.00039   1.98617
   A48        1.39007  -0.00071   0.00000  -0.00086  -0.00115   1.38892
   A49        1.67831   0.00302   0.00000   0.01601   0.01564   1.69395
   A50        1.56226   0.00270   0.00000   0.01662   0.01677   1.57903
   A51        2.64849   0.00539   0.00000   0.05268   0.05270   2.70119
   A52        1.69101  -0.00483   0.00000  -0.03306  -0.03305   1.65796
   A53        2.95233   0.00199   0.00000   0.01576   0.01562   2.96795
   A54        3.27155   0.00020   0.00000  -0.00381  -0.00382   3.26772
    D1       -1.33168   0.01074   0.00000   0.05697   0.05723  -1.27445
    D2        2.84308  -0.00148   0.00000   0.00145   0.00143   2.84451
    D3       -1.75183  -0.00286   0.00000  -0.00431  -0.00443  -1.75626
    D4        1.77609   0.01025   0.00000   0.05802   0.05832   1.83441
    D5       -0.33234  -0.00197   0.00000   0.00249   0.00252  -0.32981
    D6        1.35594  -0.00334   0.00000  -0.00326  -0.00334   1.35260
    D7       -0.08767  -0.00271   0.00000  -0.01049  -0.01046  -0.09813
    D8        3.08698  -0.00229   0.00000  -0.01166  -0.01169   3.07528
    D9        0.08156   0.00010   0.00000  -0.00981  -0.00974   0.07182
   D10       -3.09368  -0.00039   0.00000  -0.00863  -0.00852  -3.10220
   D11       -1.06948  -0.00506   0.00000  -0.04015  -0.04081  -1.11028
   D12        3.11774  -0.00596   0.00000  -0.04119  -0.04175   3.07599
   D13        1.04452  -0.00381   0.00000  -0.03761  -0.03819   1.00633
   D14        0.99693   0.00035   0.00000   0.00501   0.00582   1.00275
   D15       -1.09904  -0.00055   0.00000   0.00397   0.00488  -1.09416
   D16        3.11092   0.00160   0.00000   0.00755   0.00844   3.11936
   D17       -1.65703   0.00916   0.00000   0.02434   0.02413  -1.63290
   D18        2.57911   0.01171   0.00000   0.02735   0.02725   2.60636
   D19        0.41430   0.00551   0.00000   0.00623   0.00621   0.42051
   D20        2.53016  -0.01478   0.00000  -0.05587  -0.05560   2.47456
   D21        0.48311  -0.01223   0.00000  -0.05286  -0.05248   0.43063
   D22       -1.68170  -0.01843   0.00000  -0.07398  -0.07352  -1.75521
   D23       -2.79772  -0.00831   0.00000  -0.01138  -0.01154  -2.80926
   D24        1.43842  -0.00577   0.00000  -0.00837  -0.00842   1.43000
   D25       -0.72639  -0.01197   0.00000  -0.02950  -0.02946  -0.75585
   D26       -0.31295  -0.00662   0.00000  -0.00918  -0.00936  -0.32231
   D27        2.33567  -0.00159   0.00000   0.04183   0.04187   2.37754
   D28        1.79889  -0.00757   0.00000  -0.02204  -0.02205   1.77684
   D29       -1.83567  -0.00255   0.00000   0.02896   0.02917  -1.80650
   D30       -2.48027  -0.00828   0.00000  -0.02138  -0.02159  -2.50186
   D31        0.16835  -0.00325   0.00000   0.02963   0.02964   0.19799
   D32        0.13322   0.00193   0.00000   0.01052   0.01048   0.14370
   D33       -3.13833   0.00173   0.00000   0.01433   0.01431  -3.12402
   D34       -1.32778  -0.00113   0.00000  -0.00175  -0.00191  -1.32969
   D35       -1.09589  -0.00675   0.00000  -0.01485  -0.01935  -1.11524
   D36        0.99701   0.01205   0.00000   0.14050   0.14386   1.14088
   D37       -0.08592  -0.00761   0.00000   0.00630   0.00745  -0.07847
   D38        3.09170  -0.00922   0.00000  -0.02665  -0.03116   3.06054
   D39       -1.09858   0.00958   0.00000   0.12870   0.13206  -0.96652
   D40       -2.18151  -0.01008   0.00000  -0.00550  -0.00436  -2.18587
   D41        1.01910  -0.00459   0.00000  -0.00563  -0.01014   1.00896
   D42        3.11200   0.01421   0.00000   0.14972   0.15308  -3.01811
   D43        2.02906  -0.00546   0.00000   0.01552   0.01666   2.04573
   D44        1.80575   0.01995   0.00000   0.16003   0.16004   1.96579
   D45       -0.31588  -0.01427   0.00000  -0.03202  -0.03277  -0.34865
   D46        0.79938   0.01385   0.00000   0.06291   0.06370   0.86308
   D47       -1.30068   0.01720   0.00000   0.14729   0.14727  -1.15340
   D48        2.86088  -0.01701   0.00000  -0.04475  -0.04554   2.81534
   D49       -2.30705   0.01110   0.00000   0.05017   0.05093  -2.25611
   D50        3.09651  -0.00334   0.00000  -0.01047  -0.01043   3.08607
   D51       -0.07916  -0.00021   0.00000   0.00215   0.00211  -0.07704
   D52        0.51672  -0.01814   0.00000  -0.16820  -0.16808   0.34864
   D53        2.62424   0.01643   0.00000   0.04568   0.04492   2.66915
   D54        1.55398  -0.00058   0.00000  -0.00128  -0.00037   1.55361
   D55        2.55288  -0.02075   0.00000  -0.16728  -0.16724   2.38564
   D56       -1.62279   0.01382   0.00000   0.04659   0.04576  -1.57703
   D57       -2.69304  -0.00319   0.00000  -0.00036   0.00047  -2.69258
   D58       -1.65071  -0.02166   0.00000  -0.15378  -0.15385  -1.80456
   D59        0.45680   0.01291   0.00000   0.06009   0.05915   0.51595
   D60       -0.61345  -0.00410   0.00000   0.01314   0.01386  -0.59959
   D61        2.14555  -0.00044   0.00000   0.00158   0.00158   2.14713
   D62       -0.51448  -0.00561   0.00000  -0.04968  -0.04954  -0.56402
   D63        0.14175   0.00273   0.00000  -0.00913  -0.00930   0.13245
   D64       -2.51828  -0.00245   0.00000  -0.06039  -0.06041  -2.57869
   D65       -1.97503   0.00082   0.00000  -0.02067  -0.02071  -1.99575
   D66        1.64812  -0.00436   0.00000  -0.07193  -0.07183   1.57629
         Item               Value     Threshold  Converged?
 Maximum Force            0.056970     0.000450     NO 
 RMS     Force            0.012836     0.000300     NO 
 Maximum Displacement     0.491409     0.001800     NO 
 RMS     Displacement     0.081418     0.001200     NO 
 Predicted change in Energy=-5.502653D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:53:46 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.348319   -1.194554   -0.380273
      2          6           0       -2.843167   -0.190770    0.628299
      3          6           0       -3.879789    0.798954    0.046192
      4          1           0       -3.455599    1.421168   -0.738574
      5          1           0       -4.240248    1.446134    0.838506
      6          1           0       -4.731475    0.266094   -0.360324
      7          7           0       -1.659681    0.496705    1.162006
      8          1           0       -2.870074    0.166022   -0.467309
      9          1           0       -1.343496    0.039486    2.007377
     10          1           0       -1.887538    1.445702    1.422371
     11          8           0       -3.132512   -2.165959   -0.765667
     12          1           0       -3.963967   -2.200084   -0.286999
     13          8           0       -1.233674   -1.105058   -0.878266
     14          1           0        3.496672    1.318457    0.081756
     15          6           0        3.786575    0.479568   -0.524923
     16          8           0        1.094778   -0.988808    1.139446
     17          1           0        1.682536    0.752038   -1.943210
     18          1           0        4.068125    0.826126   -1.513976
     19          1           0        4.667429    0.011515   -0.096048
     20          6           0        2.180304   -1.192997    0.634404
     21          1           0        1.079902   -0.747349   -2.001518
     22          7           0        1.429976   -0.038950   -1.368373
     23          6           0        2.627653   -0.525141   -0.646904
     24          1           0        3.833123   -2.153545    0.745866
     25          8           0        3.019324   -2.009347    1.232944
     26          1           0        2.202670    0.287068    0.109636
     27         29           0       -0.079888    0.442477   -0.112122
     28         17           0        0.549542    2.616648    0.130182
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.506544   0.000000
     3  C    2.549774   1.546928   0.000000
     4  H    2.862944   2.200399   1.087632   0.000000
     5  H    3.469589   2.162285   1.084682   1.761669   0.000000
     6  H    2.795232   2.179864   1.083773   1.762137   1.752425
     7  N    2.390231   1.469049   2.503053   2.773474   2.768644
     8  H    1.459784   1.152554   1.297617   1.411317   2.284998
     9  H    2.869390   2.050339   3.294817   3.729647   3.425797
    10  H    3.229984   2.054707   2.506236   2.670038   2.424075
    11  O    1.306566   2.434796   3.163581   3.601749   4.104590
    12  H    1.905285   2.476147   3.018664   3.684538   3.825963
    13  O    1.224108   2.386657   3.388482   3.367237   4.300625
    14  H    6.379077   6.539881   7.394818   7.001255   7.774889
    15  C    6.360859   6.762600   7.694239   7.306254   8.198967
    16  O    3.769190   4.050376   5.397927   5.480956   5.872138
    17  H    4.741285   5.289946   5.907570   5.319710   6.580204
    18  H    6.821963   7.306803   8.099642   7.586946   8.657230
    19  H    7.124332   7.548155   8.584592   8.269434   9.070734
    20  C    4.640904   5.122475   6.406137   6.362572   6.944793
    21  H    3.818524   4.755648   5.584148   5.183461   6.417250
    22  N    4.072748   4.719058   5.558479   5.137844   6.263165
    23  C    5.027873   5.627417   6.676856   6.387682   7.297974
    24  H    6.355949   6.959825   8.288294   8.252734   8.839999
    25  O    5.663740   6.167789   7.542725   7.588145   8.049677
    26  H    4.811103   5.094881   6.104290   5.832808   6.586795
    27  Cu   2.810258   2.930006   3.819868   3.570113   4.384018
    28  Cl   4.814917   4.431726   4.788532   4.269082   4.981356
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.436071   0.000000
     8  H    1.867156   2.056470   0.000000
     9  H    4.139536   1.011768   2.910416   0.000000
    10  H    3.557732   1.010102   2.484724   1.617299   0.000000
    11  O    2.938684   3.602073   2.365591   3.969174   4.402450
    12  H    2.583888   3.831712   2.612962   4.140858   4.530481
    13  O    3.792484   2.628657   2.112424   3.106280   3.496691
    14  H    8.306944   5.331998   6.493462   5.363861   5.550060
    15  C    8.522314   5.701555   6.664279   5.737930   6.076259
    16  O    6.145674   3.129585   4.431179   2.784937   3.860194
    17  H    6.624289   4.569243   4.821614   5.027100   4.955173
    18  H    8.892553   6.330652   7.047685   6.504181   6.669028
    19  H    9.406064   6.469191   7.548222   6.368390   6.879686
    20  C    7.133801   4.228350   5.344813   3.977591   4.912328
    21  H    6.123128   4.365876   4.334785   4.750074   5.033706
    22  N    6.250816   4.029359   4.398223   4.369667   4.582396
    23  C    7.407088   4.764196   5.543913   4.809785   5.343508
    24  H    8.968314   6.112929   7.196183   5.761786   6.792511
    25  O    8.233530   5.308335   6.504468   4.881768   6.004210
    26  H    6.950084   4.008639   5.106883   4.029641   4.449214
    27  Cu   4.661542   2.030293   2.826256   2.500277   2.574632
    28  Cl   5.801279   3.231019   4.249275   3.707993   2.996702
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960003   0.000000
    13  O    2.178021   3.000530   0.000000
    14  H    7.536934   8.256952   5.401041   0.000000
    15  C    7.411514   8.204148   5.276247   1.075099   0.000000
    16  O    4.783840   5.393778   3.083239   3.494464   3.488843
    17  H    5.752043   6.583393   3.617622   2.777122   2.552010
    18  H    7.833372   8.670520   5.678262   1.765024   1.085172
    19  H    8.125814   8.912274   6.056534   1.763628   1.085777
    20  C    5.579683   6.294066   3.735123   2.888884   2.592609
    21  H    4.613482   5.521833   2.596591   3.801100   3.318393
    22  N    5.069884   5.910541   2.910640   2.866472   2.556135
    23  C    5.990483   6.810611   3.911480   2.164485   1.538642
    24  H    7.127760   7.865342   5.423058   3.550921   2.924099
    25  O    6.470244   7.149333   4.833522   3.553502   3.142208
    26  H    5.936974   6.661130   3.836981   1.654987   1.717113
    27  Cu   4.068116   4.701040   2.076791   3.687372   3.888613
    28  Cl   6.101917   6.614130   4.248284   3.220749   3.933784
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.588700   0.000000
    18  H    4.378975   2.425029   0.000000
    19  H    3.910361   3.587474   1.741631   0.000000
    20  C    1.214548   3.267266   3.500895   2.858356   0.000000
    21  H    3.150266   1.617012   3.412183   4.132437   2.890946
    22  N    2.702544   1.009894   2.780177   3.478858   2.430213
    23  C    2.399112   2.050571   2.157011   2.179937   1.512582
    24  H    3.001675   4.505393   3.747073   2.468272   1.914912
    25  O    2.180394   4.415903   4.084784   2.926832   1.314774
    26  H    1.978836   2.168159   2.531130   2.488629   1.570502
    27  Cu   2.234914   2.560244   4.395269   4.766865   2.888000
    28  Cl   3.783545   3.009884   4.276640   4.878001   4.174569
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012548   0.000000
    23  C    2.068789   1.480314   0.000000
    24  H    4.135907   3.836227   2.458591   0.000000
    25  O    3.976900   3.629785   2.426953   0.959326   0.000000
    26  H    2.605301   1.699369   1.188548   3.003291   2.683704
    27  Cu   2.516071   2.022283   2.924560   4.773587   4.174417
    28  Cl   4.017699   3.173805   3.846199   5.823720   5.358707
                   26         27         28
    26  H    0.000000
    27  Cu   2.298564   0.000000
    28  Cl   2.856606   2.276382   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.82D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.369071   -1.167435   -0.342794
      2          6           0       -2.828338   -0.160695    0.679567
      3          6           0       -3.857467    0.850208    0.121038
      4          1           0       -3.436275    1.469200   -0.667879
      5          1           0       -4.192471    1.499238    0.922952
      6          1           0       -4.725427    0.334581   -0.273093
      7          7           0       -1.623720    0.503013    1.195796
      8          1           0       -2.868248    0.202524   -0.413529
      9          1           0       -1.300795    0.035693    2.033056
     10          1           0       -1.830217    1.454410    1.465067
     11          8           0       -3.176906   -2.122830   -0.719274
     12          1           0       -4.000275   -2.145022   -0.226146
     13          8           0       -1.261965   -1.094735   -0.859970
     14          1           0        3.526478    1.240282    0.028710
     15          6           0        3.790842    0.399791   -0.587345
     16          8           0        1.103340   -1.030351    1.116782
     17          1           0        1.667278    0.716840   -1.966733
     18          1           0        4.060989    0.746793   -1.579418
     19          1           0        4.670736   -0.085961   -0.176561
     20          6           0        2.176042   -1.250738    0.591552
     21          1           0        1.037412   -0.771423   -2.022132
     22          7           0        1.410995   -0.072750   -1.391622
     23          6           0        2.612447   -0.583789   -0.693996
     24          1           0        3.813405   -2.240673    0.668760
     25          8           0        3.010972   -2.084926    1.170908
     26          1           0        2.215213    0.231569    0.074147
     27         29           0       -0.067806    0.428132   -0.106363
     28         17           0        0.603965    2.589587    0.136024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7803603      0.3637559      0.2911287
 Leave Link  202 at Mon Jul 26 15:53:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1586.8567145193 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2095
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     112
 GePol: Fraction of low-weight points (<1% of avg)   =       5.35%
 GePol: Cavity surface area                          =    287.236 Ang**2
 GePol: Cavity volume                                =    300.891 Ang**3
 Leave Link  301 at Mon Jul 26 15:53:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.36D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:53:48 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:53:48 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971   -0.001094    0.002533    0.007146 Ang=  -0.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.74455717067    
 Leave Link  401 at Mon Jul 26 15:53:52 2021, MaxMem=  4294967296 cpu:        51.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13167075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.99D-15 for   2087.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.87D-15 for   1448    694.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   2087.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.34D-10 for   1618   1587.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for    494.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.75D-15 for   1448    694.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    557.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.07D-16 for   2088     17.
 E= -2747.23353244514    
 DIIS: error= 1.51D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.23353244514     IErMin= 1 ErrMin= 1.51D-02
 ErrMax= 1.51D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 2.73D-01
 IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.63D-02 MaxDP=1.14D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.69D-02    CP:  1.51D+00
 E= -2744.57854961697     Delta-E=        2.654982828174 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.33D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.23353244514     IErMin= 1 ErrMin= 1.51D-02
 ErrMax= 6.33D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D+01 BMatP= 2.73D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D+00 0.122D-01
 Coeff:      0.988D+00 0.122D-01
 Gap=    -0.361 Goal=   None    Shift=    0.000
 Gap=     0.440 Goal=   None    Shift=    0.000
 RMSDP=1.55D-01 MaxDP=2.40D+01 DE= 2.65D+00 OVMax= 4.45D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.16D-03    CP:  9.64D-01 -2.86D-02
 E= -2747.25554539456     Delta-E=       -2.676995777596 Rises=F Damp=F
 DIIS: error= 1.80D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.25554539456     IErMin= 3 ErrMin= 1.80D-03
 ErrMax= 1.80D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-02 BMatP= 2.73D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-02 0.212D-01 0.982D+00
 Coeff:     -0.360D-02 0.212D-01 0.982D+00
 Gap=     0.299 Goal=   None    Shift=    0.000
 Gap=     0.268 Goal=   None    Shift=    0.000
 RMSDP=1.73D-03 MaxDP=2.51D-01 DE=-2.68D+00 OVMax= 1.65D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.34D-03    CP:  9.57D-01 -1.42D-02  9.48D-01
 E= -2747.25775294208     Delta-E=       -0.002207547515 Rises=F Damp=F
 DIIS: error= 3.10D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.25775294208     IErMin= 4 ErrMin= 3.10D-04
 ErrMax= 3.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.38D-04 BMatP= 1.49D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.788D-02 0.401D-02 0.165D+00 0.838D+00
 Coeff:     -0.788D-02 0.401D-02 0.165D+00 0.838D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.06D-03 MaxDP=1.63D-01 DE=-2.21D-03 OVMax= 5.80D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.90D-04    CP:  9.49D-01 -1.01D-02  8.97D-01  1.21D+00
 E= -2747.25791036540     Delta-E=       -0.000157423327 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.25791036540     IErMin= 5 ErrMin= 2.43D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.09D-04 BMatP= 8.38D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-02-0.342D-03 0.992D-02 0.422D+00 0.571D+00
 Coeff:     -0.282D-02-0.342D-03 0.992D-02 0.422D+00 0.571D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.97D-04 MaxDP=2.21D-02 DE=-1.57D-04 OVMax= 3.11D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.33D-04    CP:  9.49D-01 -1.11D-02  9.09D-01  1.20D+00  8.19D-01
 E= -2747.25801229222     Delta-E=       -0.000101926811 Rises=F Damp=F
 DIIS: error= 8.00D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.25801229222     IErMin= 6 ErrMin= 8.00D-05
 ErrMax= 8.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.03D-05 BMatP= 5.09D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-02-0.589D-03 0.979D-02 0.650D-01 0.163D+00 0.764D+00
 Coeff:     -0.112D-02-0.589D-03 0.979D-02 0.650D-01 0.163D+00 0.764D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.22D-04 MaxDP=3.11D-02 DE=-1.02D-04 OVMax= 1.20D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.71D-05    CP:  9.51D-01 -1.16D-02  9.22D-01  1.17D+00  6.96D-01
                    CP:  1.38D+00
 E= -2747.25802296335     Delta-E=       -0.000010671134 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.25802296335     IErMin= 7 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.61D-06 BMatP= 4.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03-0.211D-03 0.909D-02-0.698D-01-0.765D-01 0.277D+00
 Coeff-Com:  0.861D+00
 Coeff:     -0.237D-03-0.211D-03 0.909D-02-0.698D-01-0.765D-01 0.277D+00
 Coeff:      0.861D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.54D-02 DE=-1.07D-05 OVMax= 1.02D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  9.52D-01 -1.21D-02  9.30D-01  1.15D+00  6.45D-01
                    CP:  1.66D+00  1.56D+00
 E= -2747.25802743052     Delta-E=       -0.000004467169 Rises=F Damp=F
 DIIS: error= 2.50D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.25802743052     IErMin= 8 ErrMin= 2.50D-05
 ErrMax= 2.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-06 BMatP= 9.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.618D-04 0.582D-05 0.101D-02-0.213D-01-0.360D-01-0.569D-01
 Coeff-Com:  0.226D+00 0.887D+00
 Coeff:      0.618D-04 0.582D-05 0.101D-02-0.213D-01-0.360D-01-0.569D-01
 Coeff:      0.226D+00 0.887D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.51D-05 MaxDP=2.66D-03 DE=-4.47D-06 OVMax= 6.10D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.40D-05    CP:  9.52D-01 -1.21D-02  9.32D-01  1.15D+00  6.35D-01
                    CP:  1.78D+00  1.69D+00  1.12D+00
 E= -2747.25802904958     Delta-E=       -0.000001619064 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.25802904958     IErMin= 9 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.29D-07 BMatP= 1.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-04 0.247D-04-0.303D-03 0.467D-02 0.741D-03-0.627D-01
 Coeff-Com: -0.753D-01 0.247D+00 0.886D+00
 Coeff:      0.460D-04 0.247D-04-0.303D-03 0.467D-02 0.741D-03-0.627D-01
 Coeff:     -0.753D-01 0.247D+00 0.886D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=2.96D-03 DE=-1.62D-06 OVMax= 5.53D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.83D-06    CP:  9.52D-01 -1.20D-02  9.33D-01  1.15D+00  6.19D-01
                    CP:  1.86D+00  1.79D+00  1.16D+00  1.67D+00
 E= -2747.25803011911     Delta-E=       -0.000001069530 Rises=F Damp=F
 DIIS: error= 1.98D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.25803011911     IErMin=10 ErrMin= 1.98D-05
 ErrMax= 1.98D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.77D-07 BMatP= 7.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-04 0.176D-05 0.908D-03 0.815D-02 0.126D-01 0.198D-01
 Coeff-Com: -0.130D+00-0.503D+00 0.394D-01 0.155D+01
 Coeff:     -0.304D-04 0.176D-05 0.908D-03 0.815D-02 0.126D-01 0.198D-01
 Coeff:     -0.130D+00-0.503D+00 0.394D-01 0.155D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.17D-05 MaxDP=5.76D-03 DE=-1.07D-06 OVMax= 1.05D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.99D-06    CP:  9.52D-01 -1.20D-02  9.35D-01  1.15D+00  5.88D-01
                    CP:  2.00D+00  1.98D+00  1.21D+00  2.81D+00  2.72D+00
 E= -2747.25803167800     Delta-E=       -0.000001558891 Rises=F Damp=F
 DIIS: error= 1.70D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.25803167800     IErMin=11 ErrMin= 1.70D-05
 ErrMax= 1.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-07 BMatP= 4.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-04-0.158D-04-0.335D-03-0.255D-02 0.253D-02 0.620D-01
 Coeff-Com:  0.663D-01-0.261D+00-0.761D+00 0.141D+00 0.175D+01
 Coeff:     -0.351D-04-0.158D-04-0.335D-03-0.255D-02 0.253D-02 0.620D-01
 Coeff:      0.663D-01-0.261D+00-0.761D+00 0.141D+00 0.175D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.33D-05 MaxDP=7.51D-03 DE=-1.56D-06 OVMax= 1.44D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.77D-05    CP:  9.53D-01 -1.20D-02  9.37D-01  1.15D+00  5.51D-01
                    CP:  2.16D+00  2.16D+00  1.12D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00
 E= -2747.25803305641     Delta-E=       -0.000001378402 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.25803305641     IErMin=12 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-07 BMatP= 2.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.977D-05-0.162D-05-0.209D-02-0.355D-02-0.121D-02 0.150D-01
 Coeff-Com:  0.956D-01 0.186D+00-0.289D+00-0.799D+00 0.567D+00 0.123D+01
 Coeff:      0.977D-05-0.162D-05-0.209D-02-0.355D-02-0.121D-02 0.150D-01
 Coeff:      0.956D-01 0.186D+00-0.289D+00-0.799D+00 0.567D+00 0.123D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.79D-05 MaxDP=6.53D-03 DE=-1.38D-06 OVMax= 1.00D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.13D-05    CP:  9.53D-01 -1.20D-02  9.38D-01  1.17D+00  5.25D-01
                    CP:  2.26D+00  2.28D+00  9.47D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00
 E= -2747.25803353908     Delta-E=       -0.000000482678 Rises=F Damp=F
 DIIS: error= 5.57D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.25803353908     IErMin=13 ErrMin= 5.57D-06
 ErrMax= 5.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.55D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04 0.496D-05-0.137D-02-0.918D-03 0.210D-03-0.813D-02
 Coeff-Com:  0.274D-01 0.168D+00 0.946D-01-0.420D+00-0.323D+00 0.609D+00
 Coeff-Com:  0.854D+00
 Coeff:      0.226D-04 0.496D-05-0.137D-02-0.918D-03 0.210D-03-0.813D-02
 Coeff:      0.274D-01 0.168D+00 0.946D-01-0.420D+00-0.323D+00 0.609D+00
 Coeff:      0.854D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=3.36D-03 DE=-4.83D-07 OVMax= 4.23D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  9.53D-01 -1.20D-02  9.38D-01  1.17D+00  5.14D-01
                    CP:  2.31D+00  2.35D+00  8.48D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.24D+00  1.59D+00
 E= -2747.25803362362     Delta-E=       -0.000000084541 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.25803362362     IErMin=14 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.27D-09 BMatP= 4.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.869D-05 0.668D-06-0.116D-04 0.322D-03 0.728D-03-0.394D-02
 Coeff-Com: -0.152D-01-0.907D-02 0.753D-01 0.948D-01-0.193D+00-0.146D+00
 Coeff-Com:  0.209D+00 0.987D+00
 Coeff:      0.869D-05 0.668D-06-0.116D-04 0.322D-03 0.728D-03-0.394D-02
 Coeff:     -0.152D-01-0.907D-02 0.753D-01 0.948D-01-0.193D+00-0.146D+00
 Coeff:      0.209D+00 0.987D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=7.58D-06 MaxDP=1.25D-03 DE=-8.45D-08 OVMax= 1.21D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.53D-01 -1.20D-02  9.38D-01  1.17D+00  5.11D-01
                    CP:  2.32D+00  2.37D+00  8.18D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.36D+00  1.83D+00  1.45D+00
 E= -2747.25803363582     Delta-E=       -0.000000012196 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.25803363582     IErMin=15 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-09 BMatP= 7.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-05-0.142D-06 0.386D-03 0.176D-03 0.888D-04 0.438D-03
 Coeff-Com: -0.129D-01-0.465D-01 0.579D-02 0.142D+00-0.248D-03-0.207D+00
 Coeff-Com: -0.110D+00 0.439D+00 0.788D+00
 Coeff:     -0.134D-05-0.142D-06 0.386D-03 0.176D-03 0.888D-04 0.438D-03
 Coeff:     -0.129D-01-0.465D-01 0.579D-02 0.142D+00-0.248D-03-0.207D+00
 Coeff:     -0.110D+00 0.439D+00 0.788D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.87D-06 MaxDP=3.93D-04 DE=-1.22D-08 OVMax= 3.46D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  9.53D-01 -1.20D-02  9.38D-01  1.18D+00  5.10D-01
                    CP:  2.33D+00  2.39D+00  8.12D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.41D+00  1.92D+00  1.69D+00  1.39D+00
 E= -2747.25803363957     Delta-E=       -0.000000003750 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.25803363957     IErMin=16 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-09 BMatP= 2.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-05-0.407D-06 0.458D-04-0.214D-04-0.207D-03 0.672D-03
 Coeff-Com:  0.307D-02 0.771D-03-0.160D-01-0.172D-01 0.475D-01 0.241D-01
 Coeff-Com: -0.619D-01-0.248D+00 0.328D-01 0.123D+01
 Coeff:     -0.302D-05-0.407D-06 0.458D-04-0.214D-04-0.207D-03 0.672D-03
 Coeff:      0.307D-02 0.771D-03-0.160D-01-0.172D-01 0.475D-01 0.241D-01
 Coeff:     -0.619D-01-0.248D+00 0.328D-01 0.123D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=2.62D-04 DE=-3.75D-09 OVMax= 3.18D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.16D-07    CP:  9.53D-01 -1.20D-02  9.38D-01  1.18D+00  5.09D-01
                    CP:  2.34D+00  2.39D+00  8.09D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.96D+00  1.81D+00  1.65D+00
                    CP:  1.74D+00
 E= -2747.25803364252     Delta-E=       -0.000000002952 Rises=F Damp=F
 DIIS: error= 9.31D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.25803364252     IErMin=17 ErrMin= 9.31D-07
 ErrMax= 9.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.86D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.552D-06-0.438D-07-0.261D-03-0.172D-03-0.126D-03-0.129D-03
 Coeff-Com:  0.991D-02 0.337D-01-0.634D-02-0.106D+00 0.381D-02 0.154D+00
 Coeff-Com:  0.788D-01-0.330D+00-0.583D+00 0.126D+00 0.162D+01
 Coeff:      0.552D-06-0.438D-07-0.261D-03-0.172D-03-0.126D-03-0.129D-03
 Coeff:      0.991D-02 0.337D-01-0.634D-02-0.106D+00 0.381D-02 0.154D+00
 Coeff:      0.788D-01-0.330D+00-0.583D+00 0.126D+00 0.162D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=2.69D-04 DE=-2.95D-09 OVMax= 5.07D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.90D-07    CP:  9.53D-01 -1.20D-02  9.38D-01  1.18D+00  5.08D-01
                    CP:  2.34D+00  2.40D+00  8.12D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.47D+00  2.01D+00  1.89D+00  1.83D+00
                    CP:  2.75D+00  2.55D+00
 E= -2747.25803364563     Delta-E=       -0.000000003106 Rises=F Damp=F
 DIIS: error= 6.20D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.25803364563     IErMin=18 ErrMin= 6.20D-07
 ErrMax= 6.20D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-10 BMatP= 7.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-05 0.283D-06-0.110D-03-0.441D-05 0.152D-03-0.593D-03
 Coeff-Com: -0.713D-04 0.753D-02 0.974D-02-0.123D-01-0.299D-01 0.178D-01
 Coeff-Com:  0.530D-01 0.892D-01-0.165D+00-0.774D+00 0.375D+00 0.143D+01
 Coeff:      0.186D-05 0.283D-06-0.110D-03-0.441D-05 0.152D-03-0.593D-03
 Coeff:     -0.713D-04 0.753D-02 0.974D-02-0.123D-01-0.299D-01 0.178D-01
 Coeff:      0.530D-01 0.892D-01-0.165D+00-0.774D+00 0.375D+00 0.143D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.28D-04 DE=-3.11D-09 OVMax= 5.08D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.34D-07    CP:  9.53D-01 -1.20D-02  9.38D-01  1.18D+00  5.07D-01
                    CP:  2.34D+00  2.41D+00  8.15D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00  2.04D+00  1.92D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  1.99D+00
 E= -2747.25803364746     Delta-E=       -0.000000001832 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.25803364746     IErMin=19 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-10 BMatP= 3.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-06-0.988D-07 0.975D-04 0.721D-04 0.846D-04 0.181D-03
 Coeff-Com: -0.389D-02-0.139D-01 0.204D-02 0.427D-01-0.130D-02-0.611D-01
 Coeff-Com: -0.336D-01 0.137D+00 0.241D+00-0.627D-01-0.661D+00 0.259D-01
 Coeff-Com:  0.139D+01
 Coeff:      0.139D-06-0.988D-07 0.975D-04 0.721D-04 0.846D-04 0.181D-03
 Coeff:     -0.389D-02-0.139D-01 0.204D-02 0.427D-01-0.130D-02-0.611D-01
 Coeff:     -0.336D-01 0.137D+00 0.241D+00-0.627D-01-0.661D+00 0.259D-01
 Coeff:      0.139D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.26D-04 DE=-1.83D-09 OVMax= 2.83D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  9.53D-01 -1.20D-02  9.39D-01  1.18D+00  5.07D-01
                    CP:  2.35D+00  2.41D+00  8.15D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.50D+00  2.06D+00  1.92D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  2.63D+00  1.65D+00
 E= -2747.25803364797     Delta-E=       -0.000000000509 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25803364797     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-11 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.617D-06-0.803D-07 0.751D-04-0.107D-04-0.660D-04 0.352D-03
 Coeff-Com: -0.805D-03-0.725D-02-0.463D-02 0.167D-01 0.134D-01-0.230D-01
 Coeff-Com: -0.301D-01 0.325D-03 0.135D+00 0.275D+00-0.332D+00-0.553D+00
 Coeff-Com:  0.452D+00 0.106D+01
 Coeff:     -0.617D-06-0.803D-07 0.751D-04-0.107D-04-0.660D-04 0.352D-03
 Coeff:     -0.805D-03-0.725D-02-0.463D-02 0.167D-01 0.134D-01-0.230D-01
 Coeff:     -0.301D-01 0.325D-03 0.135D+00 0.275D+00-0.332D+00-0.553D+00
 Coeff:      0.452D+00 0.106D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.86D-07 MaxDP=5.54D-05 DE=-5.09D-10 OVMax= 1.36D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.25803364819     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25803364819     IErMin=20 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-11 BMatP= 4.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-07-0.528D-04-0.104D-04 0.967D-05-0.794D-04 0.153D-02
 Coeff-Com:  0.627D-02 0.821D-04-0.183D-01-0.142D-02 0.256D-01 0.167D-01
 Coeff-Com: -0.544D-01-0.114D+00-0.404D-02 0.316D+00 0.389D-01-0.611D+00
 Coeff-Com: -0.165D+00 0.156D+01
 Coeff:     -0.363D-07-0.528D-04-0.104D-04 0.967D-05-0.794D-04 0.153D-02
 Coeff:      0.627D-02 0.821D-04-0.183D-01-0.142D-02 0.256D-01 0.167D-01
 Coeff:     -0.544D-01-0.114D+00-0.404D-02 0.316D+00 0.389D-01-0.611D+00
 Coeff:     -0.165D+00 0.156D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=3.03D-05 DE=-2.19D-10 OVMax= 7.33D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.96D-07    CP:  1.00D+00
 E= -2747.25803364811     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 3.71D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.25803364819     IErMin=20 ErrMin= 3.71D-08
 ErrMax= 3.71D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04-0.341D-06 0.123D-04-0.473D-04 0.131D-03 0.128D-02
 Coeff-Com:  0.755D-03-0.299D-02-0.238D-02 0.420D-02 0.561D-02 0.146D-02
 Coeff-Com: -0.255D-01-0.577D-01 0.604D-01 0.116D+00-0.790D-01-0.218D+00
 Coeff-Com: -0.361D-01 0.123D+01
 Coeff:     -0.145D-04-0.341D-06 0.123D-04-0.473D-04 0.131D-03 0.128D-02
 Coeff:      0.755D-03-0.299D-02-0.238D-02 0.420D-02 0.561D-02 0.146D-02
 Coeff:     -0.255D-01-0.577D-01 0.604D-01 0.116D+00-0.790D-01-0.218D+00
 Coeff:     -0.361D-01 0.123D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=9.73D-08 MaxDP=1.19D-05 DE= 7.64D-11 OVMax= 2.19D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.56D-08    CP:  1.00D+00  1.26D+00
 E= -2747.25803364819     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25803364819     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-12 BMatP= 2.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-06 0.338D-05-0.188D-04-0.144D-03-0.236D-03 0.367D-03
 Coeff-Com:  0.102D-02-0.103D-02-0.138D-02 0.478D-03 0.892D-02 0.494D-02
 Coeff-Com: -0.289D-01-0.229D-01 0.534D-01 0.716D-01-0.709D-01-0.331D+00
 Coeff-Com:  0.514D+00 0.801D+00
 Coeff:      0.380D-06 0.338D-05-0.188D-04-0.144D-03-0.236D-03 0.367D-03
 Coeff:      0.102D-02-0.103D-02-0.138D-02 0.478D-03 0.892D-02 0.494D-02
 Coeff:     -0.289D-01-0.229D-01 0.534D-01 0.716D-01-0.709D-01-0.331D+00
 Coeff:      0.514D+00 0.801D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.16D-08 MaxDP=3.38D-06 DE=-7.73D-11 OVMax= 1.02D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00  1.27D+00  1.17D+00
 E= -2747.25803364811     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.25803364819     IErMin=20 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-05-0.634D-05 0.215D-04 0.277D-04-0.155D-04-0.132D-03
 Coeff-Com:  0.885D-04 0.161D-03-0.133D-03-0.691D-03 0.130D-02 0.415D-02
 Coeff-Com: -0.475D-02-0.906D-02 0.113D-01 0.295D-01-0.264D-01-0.193D+00
 Coeff-Com:  0.151D+00 0.104D+01
 Coeff:     -0.213D-05-0.634D-05 0.215D-04 0.277D-04-0.155D-04-0.132D-03
 Coeff:      0.885D-04 0.161D-03-0.133D-03-0.691D-03 0.130D-02 0.415D-02
 Coeff:     -0.475D-02-0.906D-02 0.113D-01 0.295D-01-0.264D-01-0.193D+00
 Coeff:      0.151D+00 0.104D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=2.95D-06 DE= 8.28D-11 OVMax= 7.14D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.17D-09    CP:  1.00D+00  1.21D+00  1.21D+00  1.45D+00
 E= -2747.25803364810     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.25803364819     IErMin=20 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-13 BMatP= 3.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-05 0.402D-04 0.563D-04-0.104D-03-0.324D-03 0.306D-03
 Coeff-Com:  0.483D-03-0.134D-03-0.262D-02-0.128D-02 0.867D-02 0.664D-02
 Coeff-Com: -0.173D-01-0.214D-01 0.269D-01 0.104D+00-0.198D+00-0.240D+00
 Coeff-Com:  0.164D+00 0.117D+01
 Coeff:      0.716D-05 0.402D-04 0.563D-04-0.104D-03-0.324D-03 0.306D-03
 Coeff:      0.483D-03-0.134D-03-0.262D-02-0.128D-02 0.867D-02 0.664D-02
 Coeff:     -0.173D-01-0.214D-01 0.269D-01 0.104D+00-0.198D+00-0.240D+00
 Coeff:      0.164D+00 0.117D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.47D-06 DE= 8.19D-12 OVMax= 6.87D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.03D-09    CP:  1.00D+00  1.17D+00  1.31D+00  1.57D+00  1.85D+00
 E= -2747.25803364817     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.25803364819     IErMin=20 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-13 BMatP= 1.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-05 0.709D-05-0.136D-05 0.280D-04 0.540D-04-0.591D-04
 Coeff-Com: -0.227D-03-0.444D-03-0.657D-03 0.108D-02 0.331D-02-0.615D-03
 Coeff-Com: -0.817D-02-0.104D-01 0.260D-01 0.789D-01-0.111D+00-0.530D+00
 Coeff-Com:  0.865D-01 0.147D+01
 Coeff:     -0.258D-05 0.709D-05-0.136D-05 0.280D-04 0.540D-04-0.591D-04
 Coeff:     -0.227D-03-0.444D-03-0.657D-03 0.108D-02 0.331D-02-0.615D-03
 Coeff:     -0.817D-02-0.104D-01 0.260D-01 0.789D-01-0.111D+00-0.530D+00
 Coeff:      0.865D-01 0.147D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.89D-06 DE=-7.46D-11 OVMax= 8.57D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.88D-09    CP:  1.00D+00  1.12D+00  1.37D+00  1.80D+00  2.47D+00
                    CP:  1.63D+00
 E= -2747.25803364815     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 7.43D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.25803364819     IErMin=20 ErrMin= 7.43D-09
 ErrMax= 7.43D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-14 BMatP= 1.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-04 0.240D-04 0.295D-04-0.195D-03-0.777D-04 0.272D-03
 Coeff-Com:  0.190D-02 0.216D-03-0.734D-02-0.394D-02 0.147D-01 0.167D-01
 Coeff-Com: -0.270D-01-0.806D-01 0.188D+00 0.181D+00-0.259D+00-0.105D+01
 Coeff-Com:  0.238D+00 0.178D+01
 Coeff:      0.177D-04 0.240D-04 0.295D-04-0.195D-03-0.777D-04 0.272D-03
 Coeff:      0.190D-02 0.216D-03-0.734D-02-0.394D-02 0.147D-01 0.167D-01
 Coeff:     -0.270D-01-0.806D-01 0.188D+00 0.181D+00-0.259D+00-0.105D+01
 Coeff:      0.238D+00 0.178D+01
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.81D-08 MaxDP=3.51D-06 DE= 2.73D-11 OVMax= 1.25D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.40D-09    CP:  1.00D+00  1.04D+00  1.40D+00  2.20D+00  3.00D+00
                    CP:  2.41D+00  1.84D+00
 E= -2747.25803364820     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.47D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.25803364820     IErMin=20 ErrMin= 3.47D-09
 ErrMax= 3.47D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-14 BMatP= 6.58D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-04-0.348D-04-0.133D-04 0.701D-04 0.179D-03 0.465D-03
 Coeff-Com: -0.597D-04-0.274D-02-0.184D-02 0.560D-02 0.891D-02-0.820D-02
 Coeff-Com: -0.409D-01 0.471D-01 0.125D+00 0.114D+00-0.508D+00-0.505D+00
 Coeff-Com:  0.770D+00 0.995D+00
 Coeff:     -0.180D-04-0.348D-04-0.133D-04 0.701D-04 0.179D-03 0.465D-03
 Coeff:     -0.597D-04-0.274D-02-0.184D-02 0.560D-02 0.891D-02-0.820D-02
 Coeff:     -0.409D-01 0.471D-01 0.125D+00 0.114D+00-0.508D+00-0.505D+00
 Coeff:      0.770D+00 0.995D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.02D-08 MaxDP=1.33D-06 DE=-5.46D-11 OVMax= 6.55D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.63D-09    CP:  1.00D+00  1.01D+00  1.46D+00  2.37D+00  3.00D+00
                    CP:  2.73D+00  2.28D+00  1.57D+00
 E= -2747.25803364814     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.95D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.25803364820     IErMin=20 ErrMin= 1.95D-09
 ErrMax= 1.95D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-15 BMatP= 2.45D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.22D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.27D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.81D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.04D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.13D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.314D-03 0.485D-03-0.458D-03-0.215D-02 0.765D-03 0.627D-02
 Coeff-Com:  0.348D-02-0.466D-01 0.387D-02 0.161D+00 0.127D+00-0.346D+00
 Coeff-Com: -0.254D+00 0.401D+00 0.945D+00
 Coeff:      0.314D-03 0.485D-03-0.458D-03-0.215D-02 0.765D-03 0.627D-02
 Coeff:      0.348D-02-0.466D-01 0.387D-02 0.161D+00 0.127D+00-0.346D+00
 Coeff:     -0.254D+00 0.401D+00 0.945D+00
 Gap=     0.302 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.90D-09 MaxDP=9.11D-07 DE= 6.09D-11 OVMax= 2.90D-07

 Error on total polarization charges =  0.01347
 SCF Done:  E(UBHandHLYP) =  -2747.25803365     A.U. after   29 cycles
            NFock= 29  Conv=0.59D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5017
 <L.S>= 0.000000000000E+00
 KE= 2.739384019889D+03 PE=-9.679856710502D+03 EE= 2.606357942446D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7533,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:58:13 2021, MaxMem=  4294967296 cpu:      4161.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14741569D+03


 **** Warning!!: The largest beta MO coefficient is  0.15057282D+03

 Leave Link  801 at Mon Jul 26 15:58:13 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:58:15 2021, MaxMem=  4294967296 cpu:        26.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:58:15 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:02:47 2021, MaxMem=  4294967296 cpu:      4282.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D+02 2.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+01 5.69D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-01 1.70D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.45D-03 5.78D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-05 7.01D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 5.20D-07 5.98D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 5.45D-09 5.48D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 5.36D-11 4.29D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 4.52D-13 3.20D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.98D-15 3.77D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.61D-15 3.64D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      164.64 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:21:06 2021, MaxMem=  4294967296 cpu:     17535.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Mon Jul 26 16:21:15 2021, MaxMem=  4294967296 cpu:       145.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:21:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:24:54 2021, MaxMem=  4294967296 cpu:      3471.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.73239890D+00-1.15376572D+00-9.85677069D-01
 Polarizability= 1.85235933D+02-3.92425618D+00 1.65918020D+02
                -1.03395028D+01 2.62140276D+00 1.42757624D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.010553384   -0.016027020    0.023654347
      2        6           0.035026000   -0.012840468   -0.025673382
      3        6          -0.061362743    0.021541989    0.023126832
      4        1          -0.007545419    0.015176728   -0.002540023
      5        1           0.000879705    0.001075818   -0.000836384
      6        1          -0.000211978    0.001604692   -0.000044311
      7        7          -0.003268451    0.002926547   -0.001642356
      8        1           0.032544398   -0.002203192   -0.013496586
      9        1          -0.003458040   -0.001185290    0.000704386
     10        1           0.001259003    0.000432919    0.000760745
     11        8          -0.004985394   -0.000748743   -0.008415868
     12        1           0.001911570   -0.000084611    0.002834036
     13        8           0.018140173   -0.007433241    0.001468018
     14        1           0.008805128    0.009512517    0.000121292
     15        6           0.036482405   -0.011133407   -0.029434132
     16        8          -0.016174219   -0.009574559    0.005183483
     17        1          -0.000412113    0.000901169    0.000348043
     18        1           0.001817290    0.001173301    0.000938570
     19        1          -0.000804733    0.001274750    0.000611643
     20        6           0.015290529   -0.028550267   -0.021557509
     21        1           0.001632532    0.000623380   -0.003625428
     22        7          -0.011410084   -0.019670126   -0.037054995
     23        6          -0.055864130    0.071692709    0.084663388
     24        1          -0.001835605   -0.000150743   -0.002411938
     25        8           0.002131212    0.005849571    0.007140579
     26        1           0.027066255   -0.018349910   -0.003872485
     27       29          -0.007187117   -0.002972864   -0.001437667
     28       17           0.002087210   -0.002861649    0.000487702
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.084663388 RMS     0.019762426
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:24:55 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.041845212 RMS     0.009604309
 Search for a local minimum.
 Step number   2 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .96043D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.36D-02 DEPred=-5.50D-02 R= 9.74D-01
 TightC=F SS=  1.41D+00  RLast= 5.77D-01 DXNew= 5.0454D-01 1.7324D+00
 Trust test= 9.74D-01 RLast= 5.77D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.584 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.11782125 RMS(Int)=  0.02619730
 Iteration  2 RMS(Cart)=  0.04273109 RMS(Int)=  0.00961006
 Iteration  3 RMS(Cart)=  0.00223308 RMS(Int)=  0.00952867
 Iteration  4 RMS(Cart)=  0.00006798 RMS(Int)=  0.00952865
 Iteration  5 RMS(Cart)=  0.00000192 RMS(Int)=  0.00952865
 Iteration  6 RMS(Cart)=  0.00000006 RMS(Int)=  0.00952865
 ITry= 1 IFail=0 DXMaxC= 8.15D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84696   0.00387  -0.03011   0.00000  -0.02907   2.81789
    R2        2.46905   0.00410   0.00996   0.00000   0.00996   2.47902
    R3        2.31323   0.01409   0.02347   0.00000   0.02281   2.33604
    R4        2.92327   0.02982   0.06771   0.00000   0.06796   2.99123
    R5        2.77610  -0.00046  -0.00623   0.00000  -0.00466   2.77144
    R6        2.17801   0.00957  -0.00481   0.00000  -0.00461   2.17340
    R7        2.05533   0.00759   0.00798   0.00000   0.00798   2.06331
    R8        2.04975  -0.00026   0.00004   0.00000   0.00004   2.04979
    R9        2.04803  -0.00061  -0.00156   0.00000  -0.00156   2.04647
   R10        2.45214   0.04185   0.23830   0.00000   0.23787   2.69001
   R11        1.91196   0.00004   0.00084   0.00000   0.00084   1.91280
   R12        1.90882   0.00033   0.00085   0.00000   0.00085   1.90967
   R13        3.83670   0.00149   0.00147   0.00000   0.00177   3.83846
   R14        1.81414  -0.00023  -0.00123   0.00000  -0.00123   1.81292
   R15        3.92457  -0.00093  -0.03782   0.00000  -0.03958   3.88498
   R16        2.03164   0.00510  -0.03663   0.00000  -0.03663   1.99501
   R17        2.05068  -0.00002   0.00112   0.00000   0.00112   2.05180
   R18        2.05182  -0.00095   0.00520   0.00000   0.00520   2.05702
   R19        2.90761   0.03317   0.03889   0.00000   0.03889   2.94650
   R20        2.29516   0.01501   0.01256   0.00000   0.01256   2.30772
   R21        1.90842   0.00040   0.00004   0.00000   0.00004   1.90846
   R22        2.85837   0.00467  -0.01766   0.00000  -0.01766   2.84070
   R23        2.48456  -0.00119   0.00878   0.00000   0.00878   2.49334
   R24        1.91344   0.00127   0.00527   0.00000   0.00527   1.91871
   R25        2.79739   0.02676   0.03021   0.00000   0.03021   2.82759
   R26        3.82156   0.00352  -0.02331   0.00000  -0.02331   3.79825
   R27        2.24603  -0.02469  -0.17266   0.00000  -0.17266   2.07337
   R28        1.81286  -0.00032  -0.00220   0.00000  -0.00220   1.81066
   R29        4.30174  -0.00210  -0.01246   0.00000  -0.01246   4.28928
    A1        2.08943  -0.00079   0.00390   0.00000   0.00247   2.09189
    A2        2.12085   0.00160   0.00696   0.00000   0.00983   2.13068
    A3        2.07246  -0.00083  -0.01080   0.00000  -0.01222   2.06023
    A4        1.97630   0.01825   0.11450   0.00000   0.11046   2.08676
    A5        1.86544  -0.00616  -0.00841   0.00000  -0.01382   1.85162
    A6        1.13464   0.01535   0.07541   0.00000   0.07633   1.21098
    A7        1.95752   0.00383   0.03786   0.00000   0.03080   1.98832
    A8        1.79188  -0.00721  -0.03026   0.00000  -0.03361   1.75827
    A9        1.95646   0.01175   0.03503   0.00000   0.03318   1.98964
   A10        1.90663   0.00274   0.00866   0.00000   0.00723   1.91386
   A11        1.93177  -0.00384  -0.01694   0.00000  -0.01457   1.91720
   A12        1.89160  -0.00695  -0.02077   0.00000  -0.02013   1.87147
   A13        1.89349  -0.00339  -0.00554   0.00000  -0.00517   1.88833
   A14        1.25564   0.01258   0.04701   0.00000   0.04957   1.30521
   A15        1.88199  -0.00086  -0.00187   0.00000  -0.00220   1.87979
   A16        2.56564  -0.00729  -0.04115   0.00000  -0.03913   2.52651
   A17        1.79593   0.00700   0.03444   0.00000   0.03108   1.82702
   A18        1.92179  -0.00113  -0.00789   0.00000  -0.00889   1.91290
   A19        1.93005  -0.00354  -0.00047   0.00000  -0.00220   1.92786
   A20        1.96748   0.00590   0.00085   0.00000   0.00437   1.97185
   A21        1.85427   0.00080  -0.00092   0.00000  -0.00015   1.85411
   A22        1.84327  -0.00505  -0.02466   0.00000  -0.02529   1.81798
   A23        1.94162   0.00266   0.03177   0.00000   0.02990   1.97152
   A24        1.98142  -0.00363  -0.01605   0.00000  -0.01605   1.96537
   A25        1.99356  -0.00233  -0.00279   0.00000  -0.00243   1.99113
   A26        1.91250  -0.00759   0.02018   0.00000   0.02017   1.93266
   A27        1.90946  -0.00650   0.01441   0.00000   0.01440   1.92386
   A28        1.92959   0.01661  -0.00770   0.00000  -0.00772   1.92188
   A29        1.86209  -0.00102  -0.04082   0.00000  -0.04082   1.82127
   A30        1.90890   0.00032   0.00533   0.00000   0.00532   1.91422
   A31        1.94001  -0.00265   0.00799   0.00000   0.00798   1.94799
   A32        2.14403   0.00901   0.01478   0.00000   0.01463   2.15866
   A33        2.07766  -0.00532  -0.01270   0.00000  -0.01284   2.06482
   A34        2.06128  -0.00366  -0.00144   0.00000  -0.00158   2.05970
   A35        1.85304   0.00053  -0.00620   0.00000  -0.00663   1.84641
   A36        1.90956  -0.00440  -0.01101   0.00000  -0.01149   1.89807
   A37        1.93248  -0.00082   0.01686   0.00000   0.01500   1.94748
   A38        1.93339  -0.00085   0.02697   0.00000   0.02802   1.96141
   A39        1.87220  -0.00433   0.03708   0.00000   0.03759   1.90978
   A40        1.96004   0.00940  -0.05902   0.00000  -0.05910   1.90094
   A41        2.03077   0.01609   0.22845   0.00000   0.19391   2.22467
   A42        2.01925   0.01087   0.15969   0.00000   0.10967   2.12892
   A43        1.34142   0.00845   0.26453   0.00000   0.23351   1.57493
   A44        1.89504  -0.00173   0.00637   0.00000  -0.05735   1.83768
   A45        1.22045   0.00620   0.01048   0.00000  -0.00521   1.21524
   A46        1.36585   0.01682   0.16081   0.00000   0.14781   1.51366
   A47        1.98617  -0.00404   0.00078   0.00000   0.00078   1.98695
   A48        1.38892  -0.00075  -0.00230   0.00000  -0.00408   1.38484
   A49        1.69395   0.00231   0.03128   0.00000   0.02880   1.72275
   A50        1.57903   0.00215   0.03354   0.00000   0.03468   1.61371
   A51        2.70119   0.00431   0.10541   0.00000   0.10536   2.80655
   A52        1.65796  -0.00376  -0.06610   0.00000  -0.06557   1.59239
   A53        2.96795   0.00140   0.03124   0.00000   0.03061   2.99856
   A54        3.26772  -0.00001  -0.00765   0.00000  -0.00787   3.25986
    D1       -1.27445   0.01123   0.11446   0.00000   0.11565  -1.15880
    D2        2.84451  -0.00115   0.00287   0.00000   0.00307   2.84758
    D3       -1.75626  -0.00274  -0.00886   0.00000  -0.00965  -1.76591
    D4        1.83441   0.01087   0.11664   0.00000   0.11813   1.95254
    D5       -0.32981  -0.00151   0.00505   0.00000   0.00554  -0.32427
    D6        1.35260  -0.00310  -0.00668   0.00000  -0.00717   1.34543
    D7       -0.09813  -0.00245  -0.02092   0.00000  -0.02076  -0.11890
    D8        3.07528  -0.00214  -0.02338   0.00000  -0.02354   3.05174
    D9        0.07182  -0.00022  -0.01948   0.00000  -0.01925   0.05257
   D10       -3.10220  -0.00058  -0.01704   0.00000  -0.01656  -3.11875
   D11       -1.11028  -0.00649  -0.08161   0.00000  -0.08541  -1.19570
   D12        3.07599  -0.00712  -0.08350   0.00000  -0.08667   2.98932
   D13        1.00633  -0.00544  -0.07638   0.00000  -0.07964   0.92669
   D14        1.00275   0.00168   0.01164   0.00000   0.01609   1.01884
   D15       -1.09416   0.00105   0.00976   0.00000   0.01483  -1.07933
   D16        3.11936   0.00273   0.01688   0.00000   0.02187   3.14123
   D17       -1.63290   0.00758   0.04826   0.00000   0.04670  -1.58620
   D18        2.60636   0.00943   0.05450   0.00000   0.05356   2.65992
   D19        0.42051   0.00421   0.01243   0.00000   0.01203   0.43254
   D20        2.47456  -0.01357  -0.11120   0.00000  -0.10944   2.36512
   D21        0.43063  -0.01172  -0.10496   0.00000  -0.10258   0.32805
   D22       -1.75521  -0.01694  -0.14704   0.00000  -0.14411  -1.89933
   D23       -2.80926  -0.00615  -0.02308   0.00000  -0.02382  -2.83308
   D24        1.43000  -0.00429  -0.01685   0.00000  -0.01696   1.41303
   D25       -0.75585  -0.00951  -0.05892   0.00000  -0.05849  -0.81434
   D26       -0.32231  -0.00495  -0.01871   0.00000  -0.01957  -0.34187
   D27        2.37754  -0.00087   0.08374   0.00000   0.08399   2.46153
   D28        1.77684  -0.00627  -0.04410   0.00000  -0.04406   1.73278
   D29       -1.80650  -0.00218   0.05834   0.00000   0.05950  -1.74700
   D30       -2.50186  -0.00685  -0.04317   0.00000  -0.04429  -2.54615
   D31        0.19799  -0.00276   0.05927   0.00000   0.05927   0.25726
   D32        0.14370   0.00180   0.02097   0.00000   0.02064   0.16435
   D33       -3.12402   0.00181   0.02861   0.00000   0.02851  -3.09551
   D34       -1.32969  -0.00040  -0.00382   0.00000  -0.00480  -1.33449
   D35       -1.11524  -0.01059  -0.03871   0.00000  -0.06328  -1.17852
   D36        1.14088   0.01454   0.28773   0.00000   0.30693   1.44781
   D37       -0.07847  -0.00589   0.01489   0.00000   0.02026  -0.05821
   D38        3.06054  -0.01188  -0.06232   0.00000  -0.08689   2.97365
   D39       -0.96652   0.01325   0.26412   0.00000   0.28332  -0.68321
   D40       -2.18587  -0.00717  -0.00872   0.00000  -0.00335  -2.18922
   D41        1.00896  -0.00924  -0.02028   0.00000  -0.04484   0.96411
   D42       -3.01811   0.01589   0.30616   0.00000   0.32536  -2.69275
   D43        2.04573  -0.00453   0.03332   0.00000   0.03869   2.08442
   D44        1.96579   0.01736   0.32007   0.00000   0.31548   2.28127
   D45       -0.34865  -0.01129  -0.06554   0.00000  -0.06349  -0.41214
   D46        0.86308   0.01244   0.12740   0.00000   0.13015   0.99324
   D47       -1.15340   0.01596   0.29454   0.00000   0.28980  -0.86360
   D48        2.81534  -0.01269  -0.09107   0.00000  -0.08917   2.72618
   D49       -2.25611   0.01104   0.10187   0.00000   0.10448  -2.15164
   D50        3.08607  -0.00245  -0.02087   0.00000  -0.02063   3.06544
   D51       -0.07704  -0.00092   0.00423   0.00000   0.00399  -0.07305
   D52        0.34864  -0.01683  -0.33616   0.00000  -0.32804   0.02060
   D53        2.66915   0.01442   0.08983   0.00000   0.07554   2.74469
   D54        1.55361  -0.00125  -0.00075   0.00000   0.00696   1.56057
   D55        2.38564  -0.01933  -0.33448   0.00000  -0.32681   2.05883
   D56       -1.57703   0.01192   0.09151   0.00000   0.07677  -1.50026
   D57       -2.69258  -0.00376   0.00093   0.00000   0.00819  -2.68438
   D58       -1.80456  -0.01910  -0.30770   0.00000  -0.30067  -2.10523
   D59        0.51595   0.01215   0.11829   0.00000   0.10291   0.61886
   D60       -0.59959  -0.00353   0.02771   0.00000   0.03433  -0.56526
   D61        2.14713  -0.00069   0.00315   0.00000   0.00320   2.15033
   D62       -0.56402  -0.00480  -0.09908   0.00000  -0.09840  -0.66241
   D63        0.13245   0.00157  -0.01860   0.00000  -0.01946   0.11299
   D64       -2.57869  -0.00254  -0.12083   0.00000  -0.12106  -2.69975
   D65       -1.99575  -0.00028  -0.04143   0.00000  -0.04156  -2.03731
   D66        1.57629  -0.00440  -0.14366   0.00000  -0.14316   1.43313
         Item               Value     Threshold  Converged?
 Maximum Force            0.041845     0.000450     NO 
 RMS     Force            0.009604     0.000300     NO 
 Maximum Displacement     0.815048     0.001800     NO 
 RMS     Displacement     0.145671     0.001200     NO 
 Predicted change in Energy=-7.564397D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:24:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.338407   -1.205962   -0.407442
      2          6           0       -2.860827   -0.197994    0.559326
      3          6           0       -4.034251    0.769678    0.120885
      4          1           0       -3.747220    1.500256   -0.638076
      5          1           0       -4.390813    1.324371    0.982139
      6          1           0       -4.864131    0.190268   -0.264283
      7          7           0       -1.686303    0.496862    1.096480
      8          1           0       -2.884724    0.218504   -0.512456
      9          1           0       -1.363967    0.023509    1.931109
     10          1           0       -1.930427    1.435460    1.380481
     11          8           0       -3.106805   -2.194253   -0.799575
     12          1           0       -3.939041   -2.225649   -0.323385
     13          8           0       -1.201220   -1.128830   -0.885970
     14          1           0        3.927977    1.295321    0.025851
     15          6           0        3.983712    0.437470   -0.586943
     16          8           0        0.926113   -0.965158    1.049690
     17          1           0        1.709618    0.801007   -1.941968
     18          1           0        4.195329    0.713005   -1.615625
     19          1           0        4.830496   -0.180360   -0.293457
     20          6           0        2.075428   -1.095701    0.658098
     21          1           0        1.197254   -0.729575   -2.003158
     22          7           0        1.461962    0.012050   -1.362194
     23          6           0        2.643396   -0.356503   -0.521187
     24          1           0        3.729220   -2.037088    0.902685
     25          8           0        2.864313   -1.934644    1.302075
     26          1           0        2.255489    0.350986    0.222315
     27         29           0       -0.088589    0.438435   -0.156429
     28         17           0        0.685598    2.546134    0.175514
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.491162   0.000000
     3  C    2.656722   1.582891   0.000000
     4  H    3.059667   2.259096   1.091857   0.000000
     5  H    3.542018   2.199368   1.084702   1.752212   0.000000
     6  H    2.889504   2.200524   1.082946   1.761613   1.750368
     7  N    2.363605   1.466583   2.557161   2.874520   2.830586
     8  H    1.529246   1.150112   1.423491   1.550022   2.392710
     9  H    2.816017   2.042411   3.311208   3.802813   3.428496
    10  H    3.215622   2.051367   2.540850   2.716525   2.494897
    11  O    1.311839   2.427379   3.239180   3.753080   4.147758
    12  H    1.899699   2.460307   3.029592   3.744088   3.809348
    13  O    1.236177   2.389484   3.555862   3.668195   4.436387
    14  H    6.761045   6.971546   7.980126   7.706584   8.373625
    15  C    6.534699   6.968893   8.055999   7.803809   8.566287
    16  O    3.583059   3.894857   5.336436   5.546788   5.789318
    17  H    4.771708   5.305039   6.103144   5.653862   6.785246
    18  H    6.916058   7.439736   8.410985   8.041110   8.991328
    19  H    7.242792   7.738476   8.925133   8.747596   9.429947
    20  C    4.541968   5.018191   6.410648   6.505558   6.911875
    21  H    3.908216   4.828760   5.841914   5.593158   6.660119
    22  N    4.103402   4.735279   5.742986   5.465773   6.439958
    23  C    5.054986   5.611515   6.802317   6.655913   7.386841
    24  H    6.262851   6.850466   8.292204   8.413317   8.788666
    25  O    5.524647   6.028670   7.503250   7.699032   7.959924
    26  H    4.891275   5.156709   6.304477   6.172002   6.760040
    27  Cu   2.797987   2.933028   3.969242   3.839926   4.537659
    28  Cl   4.854139   4.500520   5.043387   4.626625   5.283303
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.470485   0.000000
     8  H    1.995104   2.025431   0.000000
     9  H    4.135058   1.012210   2.884742   0.000000
    10  H    3.586415   1.010554   2.444356   1.617923   0.000000
    11  O    3.010095   3.585379   2.439908   3.925886   4.394464
    12  H    2.587651   3.808268   2.668560   4.095420   4.510145
    13  O    3.942516   2.609270   2.188380   3.048000   3.499160
    14  H    8.866030   5.770956   6.918252   5.766471   6.014613
    15  C    8.857175   5.914940   6.872330   5.925337   6.312194
    16  O    6.048840   2.994062   4.285305   2.645529   3.745959
    17  H    6.811887   4.566941   4.846730   5.005212   4.969017
    18  H    9.174596   6.480419   7.182525   6.630271   6.857367
    19  H    9.701754   6.697703   7.728627   6.584955   7.150037
    20  C    7.117723   4.108413   5.263121   3.834400   4.793275
    21  H    6.372612   4.407585   4.447875   4.754518   5.091049
    22  N    6.423132   4.023891   4.433775   4.339568   4.588755
    23  C    7.531794   4.700146   5.557951   4.713504   5.267573
    24  H    8.953693   5.982170   7.129838   5.589658   6.657213
    25  O    8.166858   5.163584   6.401562   4.701956   5.861167
    26  H    7.138040   4.040195   5.194154   4.015929   4.476531
    27  Cu   4.783203   2.031228   2.827278   2.481243   2.597791
    28  Cl   6.045082   3.267049   4.317217   3.694112   3.086929
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959354   0.000000
    13  O    2.184913   3.002529   0.000000
    14  H    7.895987   8.626075   5.746006   0.000000
    15  C    7.566149   8.362517   5.424595   1.055714   0.000000
    16  O    4.603789   5.209980   2.880818   3.894766   3.740969
    17  H    5.785721   6.609675   3.648613   3.006290   2.672033
    18  H    7.901851   8.744916   5.748695   1.762104   1.085765
    19  H    8.204430   9.004937   6.134515   1.759014   1.088527
    20  C    5.494284   6.197897   3.622384   3.090091   2.746323
    21  H    4.703064   5.607263   2.675853   3.959032   3.336467
    22  N    5.104698   5.937782   2.936143   3.107199   2.672306
    23  C    6.043147   6.845532   3.938353   2.162851   1.559219
    24  H    7.046533   7.767950   5.322919   3.451564   2.899517
    25  O    6.335501   7.000888   4.686730   3.632191   3.232394
    26  H    6.023014   6.731200   3.920075   1.930695   1.910270
    27  Cu   4.056391   4.685211   2.055845   4.110995   4.094994
    28  Cl   6.148527   6.663790   4.265230   3.478499   3.988153
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.561354   0.000000
    18  H    4.539594   2.508587   0.000000
    19  H    4.202876   3.663408   1.717459   0.000000
    20  C    1.221192   3.239084   3.596556   3.055112   0.000000
    21  H    3.073907   1.615222   3.349579   4.052798   2.826220
    22  N    2.656926   1.009913   2.833172   3.539243   2.384330
    23  C    2.405656   2.056791   2.179481   2.205968   1.503235
    24  H    3.004673   4.497292   3.757946   2.467996   1.918610
    25  O    2.181793   4.397832   4.158681   3.080441   1.319421
    26  H    2.045490   2.276975   2.696675   2.679367   1.521589
    27  Cu   2.110548   2.559913   4.533938   4.959746   2.774886
    28  Cl   3.626459   2.928791   4.345890   4.983361   3.927783
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.015339   0.000000
    23  C    2.103984   1.496298   0.000000
    24  H    4.069935   3.803828   2.455768   0.000000
    25  O    3.893051   3.585322   2.421492   0.958161   0.000000
    26  H    2.690763   1.804226   1.097182   2.887505   2.600126
    27  Cu   2.535359   2.009946   2.868573   4.671788   4.059355
    28  Cl   3.967200   3.064127   3.569828   5.549626   5.108162
                   26         27         28
    26  H    0.000000
    27  Cu   2.376088   0.000000
    28  Cl   2.699153   2.269790   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.89D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.393463   -1.108298   -0.363793
      2          6           0       -2.853366   -0.070470    0.603143
      3          6           0       -3.982308    0.952222    0.172868
      4          1           0       -3.668375    1.663583   -0.593660
      5          1           0       -4.300419    1.528518    1.034997
      6          1           0       -4.844590    0.412920   -0.199145
      7          7           0       -1.639315    0.567736    1.122411
      8          1           0       -2.869359    0.341077   -0.470696
      9          1           0       -1.330957    0.083275    1.955946
     10          1           0       -1.832947    1.518819    1.403776
     11          8           0       -3.214798   -2.059069   -0.741107
     12          1           0       -4.041784   -2.046414   -0.255006
     13          8           0       -1.259677   -1.090499   -0.856078
     14          1           0        3.994504    1.079513   -0.018685
     15          6           0        4.000066    0.216749   -0.627076
     16          8           0        0.896270   -1.023008    1.053491
     17          1           0        1.730791    0.686167   -1.957412
     18          1           0        4.212773    0.475988   -1.659760
     19          1           0        4.818484   -0.441006   -0.339949
     20          6           0        2.032866   -1.212772    0.649203
     21          1           0        1.142114   -0.817250   -2.003653
     22          7           0        1.451122   -0.086404   -1.370178
     23          6           0        2.622746   -0.509019   -0.540961
     24          1           0        3.640526   -2.234191    0.879850
     25          8           0        2.786657   -2.086637    1.288760
     26          1           0        2.279528    0.220828    0.202903
     27         29           0       -0.061663    0.423114   -0.148804
     28         17           0        0.820496    2.491280    0.161726
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8120747      0.3569620      0.2906580
 Leave Link  202 at Mon Jul 26 16:24:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1590.5956889230 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2108
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.72D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     115
 GePol: Fraction of low-weight points (<1% of avg)   =       5.46%
 GePol: Cavity surface area                          =    288.197 Ang**2
 GePol: Cavity volume                                =    301.384 Ang**3
 Leave Link  301 at Mon Jul 26 16:24:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.53D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.49D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:24:56 2021, MaxMem=  4294967296 cpu:        15.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:24:56 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999804    0.004796    0.007613    0.017626 Ang=   2.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.80870773536    
 Leave Link  401 at Mon Jul 26 16:25:01 2021, MaxMem=  4294967296 cpu:        68.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13330992.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2088.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.22D-15 for   1467     83.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2088.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.49D-11 for   1580   1551.
 E= -2747.25804310994    
 DIIS: error= 2.33D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.25804310994     IErMin= 1 ErrMin= 2.33D-02
 ErrMax= 2.33D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-01 BMatP= 5.45D-01
 IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.77D-02 MaxDP=1.32D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.75D-02    CP:  1.59D+00
 E= -2744.82042519332     Delta-E=        2.437617916624 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.50D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.25804310994     IErMin= 1 ErrMin= 2.33D-02
 ErrMax= 6.50D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D+01 BMatP= 5.45D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D+00 0.278D-01
 Coeff:      0.972D+00 0.278D-01
 Gap=    -0.341 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 RMSDP=1.65D-01 MaxDP=2.63D+01 DE= 2.44D+00 OVMax= 5.72D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.05D-02    CP:  9.75D-01  2.41D-02
 E= -2747.32118964585     Delta-E=       -2.500764452534 Rises=F Damp=F
 DIIS: error= 3.92D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.32118964585     IErMin= 3 ErrMin= 3.92D-03
 ErrMax= 3.92D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.04D-02 BMatP= 5.45D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-02 0.437D-01 0.955D+00
 Coeff:      0.123D-02 0.437D-01 0.955D+00
 Gap=     0.308 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.15D-03 MaxDP=5.52D-01 DE=-2.50D+00 OVMax= 1.57D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.35D-03    CP:  9.55D-01  4.75D-02  9.66D-01
 E= -2747.32899275931     Delta-E=       -0.007803113462 Rises=F Damp=F
 DIIS: error= 6.76D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.32899275931     IErMin= 4 ErrMin= 6.76D-04
 ErrMax= 6.76D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.33D-03 BMatP= 6.04D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-01 0.707D-02 0.146D+00 0.858D+00
 Coeff:     -0.107D-01 0.707D-02 0.146D+00 0.858D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.47D-03 MaxDP=1.85D-01 DE=-7.80D-03 OVMax= 8.28D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.94D-04    CP:  9.45D-01  5.05D-02  9.25D-01  1.21D+00
 E= -2747.32944742328     Delta-E=       -0.000454663968 Rises=F Damp=F
 DIIS: error= 4.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.32944742328     IErMin= 5 ErrMin= 4.21D-04
 ErrMax= 4.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-03 BMatP= 2.33D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.395D-02-0.374D-03 0.194D-01 0.407D+00 0.578D+00
 Coeff:     -0.395D-02-0.374D-03 0.194D-01 0.407D+00 0.578D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.10D-04 MaxDP=3.16D-02 DE=-4.55D-04 OVMax= 2.87D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.92D-04    CP:  9.47D-01  4.93D-02  9.33D-01  1.16D+00  9.48D-01
 E= -2747.32970452811     Delta-E=       -0.000257104829 Rises=F Damp=F
 DIIS: error= 1.21D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.32970452811     IErMin= 6 ErrMin= 1.21D-04
 ErrMax= 1.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.32D-05 BMatP= 1.30D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-02-0.829D-03 0.128D-01 0.364D-01 0.105D+00 0.849D+00
 Coeff:     -0.152D-02-0.829D-03 0.128D-01 0.364D-01 0.105D+00 0.849D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.70D-04 MaxDP=5.57D-02 DE=-2.57D-04 OVMax= 1.90D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  9.50D-01  4.91D-02  9.42D-01  1.12D+00  8.93D-01
                    CP:  1.31D+00
 E= -2747.32972577131     Delta-E=       -0.000021243203 Rises=F Damp=F
 DIIS: error= 5.57D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.32972577131     IErMin= 7 ErrMin= 5.57D-05
 ErrMax= 5.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-05 BMatP= 8.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-03-0.247D-03 0.892D-02-0.553D-01-0.744D-01 0.302D+00
 Coeff-Com:  0.819D+00
 Coeff:     -0.330D-03-0.247D-03 0.892D-02-0.553D-01-0.744D-01 0.302D+00
 Coeff:      0.819D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=2.34D-02 DE=-2.12D-05 OVMax= 1.19D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.14D-05    CP:  9.51D-01  4.87D-02  9.44D-01  1.08D+00  8.99D-01
                    CP:  1.52D+00  1.31D+00
 E= -2747.32973213861     Delta-E=       -0.000006367301 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.32973213861     IErMin= 8 ErrMin= 2.83D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.76D-06 BMatP= 2.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.671D-04-0.877D-06 0.800D-03-0.171D-01-0.354D-01-0.569D-01
 Coeff-Com:  0.278D+00 0.831D+00
 Coeff:      0.671D-04-0.877D-06 0.800D-03-0.171D-01-0.354D-01-0.569D-01
 Coeff:      0.278D+00 0.831D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.29D-05 MaxDP=3.96D-03 DE=-6.37D-06 OVMax= 8.15D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.80D-05    CP:  9.50D-01  4.88D-02  9.43D-01  1.08D+00  9.11D-01
                    CP:  1.57D+00  1.37D+00  1.26D+00
 E= -2747.32973374413     Delta-E=       -0.000001605513 Rises=F Damp=F
 DIIS: error= 2.62D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.32973374413     IErMin= 9 ErrMin= 2.62D-05
 ErrMax= 2.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.63D-07 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.626D-04 0.278D-04-0.162D-03 0.884D-03-0.559D-02-0.685D-01
 Coeff-Com: -0.910D-02 0.365D+00 0.717D+00
 Coeff:      0.626D-04 0.278D-04-0.162D-03 0.884D-03-0.559D-02-0.685D-01
 Coeff:     -0.910D-02 0.365D+00 0.717D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=2.63D-03 DE=-1.61D-06 OVMax= 3.53D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.73D-06    CP:  9.50D-01  4.88D-02  9.43D-01  1.07D+00  9.14D-01
                    CP:  1.59D+00  1.39D+00  1.42D+00  1.29D+00
 E= -2747.32973438061     Delta-E=       -0.000000636480 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.32973438061     IErMin=10 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-07 BMatP= 9.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.390D-05 0.509D-03 0.369D-02 0.527D-02-0.280D-02
 Coeff-Com: -0.882D-01-0.154D+00 0.132D+00 0.110D+01
 Coeff:     -0.106D-04 0.390D-05 0.509D-03 0.369D-02 0.527D-02-0.280D-02
 Coeff:     -0.882D-01-0.154D+00 0.132D+00 0.110D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=2.90D-03 DE=-6.36D-07 OVMax= 4.49D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.92D-06    CP:  9.50D-01  4.89D-02  9.43D-01  1.07D+00  9.17D-01
                    CP:  1.61D+00  1.39D+00  1.60D+00  1.63D+00  1.85D+00
 E= -2747.32973495251     Delta-E=       -0.000000571903 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.32973495251     IErMin=11 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-07 BMatP= 3.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-04-0.966D-05 0.237D-03-0.315D-03 0.192D-02 0.274D-01
 Coeff-Com:  0.118D-02-0.152D+00-0.283D+00 0.545D-01 0.135D+01
 Coeff:     -0.267D-04-0.966D-05 0.237D-03-0.315D-03 0.192D-02 0.274D-01
 Coeff:      0.118D-02-0.152D+00-0.283D+00 0.545D-01 0.135D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.63D-03 DE=-5.72D-07 OVMax= 5.24D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.31D-06    CP:  9.50D-01  4.90D-02  9.43D-01  1.07D+00  9.19D-01
                    CP:  1.60D+00  1.37D+00  1.70D+00  1.86D+00  2.58D+00
                    CP:  1.96D+00
 E= -2747.32973544451     Delta-E=       -0.000000492006 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.32973544451     IErMin=12 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.14D-07 BMatP= 1.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-05-0.594D-06-0.914D-03-0.227D-02-0.220D-02 0.727D-02
 Coeff-Com:  0.795D-01 0.111D+00-0.145D+00-0.952D+00 0.164D+00 0.174D+01
 Coeff:      0.526D-05-0.594D-06-0.914D-03-0.227D-02-0.220D-02 0.727D-02
 Coeff:      0.795D-01 0.111D+00-0.145D+00-0.952D+00 0.164D+00 0.174D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=1.71D-03 DE=-4.92D-07 OVMax= 7.72D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.32D-06    CP:  9.50D-01  4.90D-02  9.43D-01  1.07D+00  9.20D-01
                    CP:  1.59D+00  1.34D+00  1.74D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  2.40D+00
 E= -2747.32973593722     Delta-E=       -0.000000492701 Rises=F Damp=F
 DIIS: error= 8.92D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.32973593722     IErMin=13 ErrMin= 8.92D-06
 ErrMax= 8.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.89D-08 BMatP= 1.14D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-04 0.510D-05-0.827D-03-0.726D-03-0.112D-02-0.103D-01
 Coeff-Com:  0.361D-01 0.128D+00 0.959D-01-0.420D+00-0.746D+00 0.734D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.227D-04 0.510D-05-0.827D-03-0.726D-03-0.112D-02-0.103D-01
 Coeff:      0.361D-01 0.128D+00 0.959D-01-0.420D+00-0.746D+00 0.734D+00
 Coeff:      0.118D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.08D-03 DE=-4.93D-07 OVMax= 5.92D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.52D-06    CP:  9.50D-01  4.90D-02  9.42D-01  1.07D+00  9.21D-01
                    CP:  1.58D+00  1.32D+00  1.74D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00
 E= -2747.32973611861     Delta-E=       -0.000000181390 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.32973611861     IErMin=14 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.35D-09 BMatP= 4.89D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.973D-05 0.152D-05 0.455D-05 0.207D-03 0.273D-03-0.385D-02
 Coeff-Com: -0.122D-01-0.542D-02 0.534D-01 0.157D+00-0.226D+00-0.287D+00
 Coeff-Com:  0.306D+00 0.102D+01
 Coeff:      0.973D-05 0.152D-05 0.455D-05 0.207D-03 0.273D-03-0.385D-02
 Coeff:     -0.122D-01-0.542D-02 0.534D-01 0.157D+00-0.226D+00-0.287D+00
 Coeff:      0.306D+00 0.102D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.41D-06 MaxDP=6.22D-04 DE=-1.81D-07 OVMax= 2.06D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  9.50D-01  4.90D-02  9.42D-01  1.07D+00  9.22D-01
                    CP:  1.58D+00  1.32D+00  1.74D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.55D+00  1.40D+00
 E= -2747.32973614172     Delta-E=       -0.000000023118 Rises=F Damp=F
 DIIS: error= 8.19D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.32973614172     IErMin=15 ErrMin= 8.19D-07
 ErrMax= 8.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.61D-09 BMatP= 8.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.882D-06-0.193D-06 0.203D-03 0.198D-03 0.265D-03 0.743D-03
 Coeff-Com: -0.127D-01-0.307D-01-0.722D-04 0.152D+00 0.688D-01-0.266D+00
 Coeff-Com: -0.129D+00 0.395D+00 0.822D+00
 Coeff:     -0.882D-06-0.193D-06 0.203D-03 0.198D-03 0.265D-03 0.743D-03
 Coeff:     -0.127D-01-0.307D-01-0.722D-04 0.152D+00 0.688D-01-0.266D+00
 Coeff:     -0.129D+00 0.395D+00 0.822D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.77D-04 DE=-2.31D-08 OVMax= 6.12D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.48D-07    CP:  9.50D-01  4.90D-02  9.42D-01  1.07D+00  9.22D-01
                    CP:  1.58D+00  1.32D+00  1.74D+00  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00  1.51D+00  1.45D+00
 E= -2747.32973614511     Delta-E=       -0.000000003382 Rises=F Damp=F
 DIIS: error= 7.39D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.32973614511     IErMin=16 ErrMin= 7.39D-07
 ErrMax= 7.39D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-09 BMatP= 2.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.242D-05-0.387D-06 0.839D-04 0.462D-04 0.131D-04 0.849D-03
 Coeff-Com: -0.244D-02-0.978D-02-0.882D-02 0.272D-01 0.659D-01-0.446D-01
 Coeff-Com: -0.105D+00-0.568D-01 0.319D+00 0.815D+00
 Coeff:     -0.242D-05-0.387D-06 0.839D-04 0.462D-04 0.131D-04 0.849D-03
 Coeff:     -0.244D-02-0.978D-02-0.882D-02 0.272D-01 0.659D-01-0.446D-01
 Coeff:     -0.105D+00-0.568D-01 0.319D+00 0.815D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.04D-07 MaxDP=1.04D-04 DE=-3.38D-09 OVMax= 2.61D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  9.50D-01  4.90D-02  9.42D-01  1.07D+00  9.22D-01
                    CP:  1.58D+00  1.32D+00  1.74D+00  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.67D+00  1.54D+00  1.61D+00
                    CP:  1.27D+00
 E= -2747.32973614661     Delta-E=       -0.000000001505 Rises=F Damp=F
 DIIS: error= 6.52D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.32973614661     IErMin=17 ErrMin= 6.52D-07
 ErrMax= 6.52D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.33D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-06 0.105D-07-0.792D-04-0.843D-04-0.134D-03-0.165D-03
 Coeff-Com:  0.585D-02 0.137D-01-0.137D-02-0.710D-01-0.243D-01 0.123D+00
 Coeff-Com:  0.510D-01-0.204D+00-0.341D+00 0.121D+00 0.133D+01
 Coeff:     -0.198D-06 0.105D-07-0.792D-04-0.843D-04-0.134D-03-0.165D-03
 Coeff:      0.585D-02 0.137D-01-0.137D-02-0.710D-01-0.243D-01 0.123D+00
 Coeff:      0.510D-01-0.204D+00-0.341D+00 0.121D+00 0.133D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.91D-07 MaxDP=8.74D-05 DE=-1.51D-09 OVMax= 3.09D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  9.50D-01  4.90D-02  9.42D-01  1.07D+00  9.23D-01
                    CP:  1.58D+00  1.32D+00  1.74D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.71D+00  1.58D+00  1.63D+00
                    CP:  1.59D+00  2.47D+00
 E= -2747.32973614842     Delta-E=       -0.000000001810 Rises=F Damp=F
 DIIS: error= 5.36D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.32973614842     IErMin=18 ErrMin= 5.36D-07
 ErrMax= 5.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-10 BMatP= 6.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-05 0.385D-06-0.805D-04-0.239D-04 0.251D-04-0.814D-03
 Coeff-Com:  0.168D-02 0.832D-02 0.805D-02-0.191D-01-0.556D-01 0.273D-01
 Coeff-Com:  0.902D-01 0.691D-01-0.251D+00-0.772D+00-0.695D-01 0.196D+01
 Coeff:      0.211D-05 0.385D-06-0.805D-04-0.239D-04 0.251D-04-0.814D-03
 Coeff:      0.168D-02 0.832D-02 0.805D-02-0.191D-01-0.556D-01 0.273D-01
 Coeff:      0.902D-01 0.691D-01-0.251D+00-0.772D+00-0.695D-01 0.196D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.11D-04 DE=-1.81D-09 OVMax= 4.91D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.90D-07    CP:  9.50D-01  4.90D-02  9.42D-01  1.07D+00  9.23D-01
                    CP:  1.58D+00  1.32D+00  1.75D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.75D+00  1.65D+00  1.55D+00
                    CP:  1.83D+00  3.00D+00  2.98D+00
 E= -2747.32973615051     Delta-E=       -0.000000002087 Rises=F Damp=F
 DIIS: error= 3.27D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.32973615051     IErMin=19 ErrMin= 3.27D-07
 ErrMax= 3.27D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-10 BMatP= 3.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-06-0.862D-07 0.444D-04 0.677D-04 0.115D-03 0.481D-04
 Coeff-Com: -0.387D-02-0.875D-02 0.148D-02 0.468D-01 0.118D-01-0.795D-01
 Coeff-Com: -0.289D-01 0.138D+00 0.215D+00-0.134D+00-0.846D+00 0.106D+00
 Coeff-Com:  0.158D+01
 Coeff:      0.519D-06-0.862D-07 0.444D-04 0.677D-04 0.115D-03 0.481D-04
 Coeff:     -0.387D-02-0.875D-02 0.148D-02 0.468D-01 0.118D-01-0.795D-01
 Coeff:     -0.289D-01 0.138D+00 0.215D+00-0.134D+00-0.846D+00 0.106D+00
 Coeff:      0.158D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.47D-06 MaxDP=1.96D-04 DE=-2.09D-09 OVMax= 4.09D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  9.50D-01  4.90D-02  9.42D-01  1.07D+00  9.23D-01
                    CP:  1.58D+00  1.32D+00  1.76D+00  2.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.79D+00  1.71D+00  1.41D+00
                    CP:  1.95D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2747.32973615143     Delta-E=       -0.000000000918 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.32973615143     IErMin=20 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.12D-11 BMatP= 1.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.608D-06-0.118D-06 0.521D-04 0.135D-04-0.430D-05 0.358D-03
 Coeff-Com: -0.168D-02-0.625D-02-0.309D-02 0.211D-01 0.256D-01-0.332D-01
 Coeff-Com: -0.443D-01 0.138D-01 0.173D+00 0.267D+00-0.248D+00-0.797D+00
 Coeff-Com:  0.570D+00 0.106D+01
 Coeff:     -0.608D-06-0.118D-06 0.521D-04 0.135D-04-0.430D-05 0.358D-03
 Coeff:     -0.168D-02-0.625D-02-0.309D-02 0.211D-01 0.256D-01-0.332D-01
 Coeff:     -0.443D-01 0.138D-01 0.173D+00 0.267D+00-0.248D+00-0.797D+00
 Coeff:      0.570D+00 0.106D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.47D-07 MaxDP=1.10D-04 DE=-9.18D-10 OVMax= 2.00D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.32973615170     Delta-E=       -0.000000000277 Rises=F Damp=F
 DIIS: error= 6.02D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.32973615170     IErMin=20 ErrMin= 6.02D-08
 ErrMax= 6.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.94D-12 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-06-0.109D-04-0.850D-05-0.187D-04-0.235D-04 0.816D-03
 Coeff-Com:  0.207D-02 0.908D-04-0.100D-01-0.397D-02 0.173D-01 0.787D-02
 Coeff-Com: -0.307D-01-0.515D-01 0.222D-01 0.197D+00-0.230D-02-0.365D+00
 Coeff-Com: -0.637D-01 0.128D+01
 Coeff:     -0.160D-06-0.109D-04-0.850D-05-0.187D-04-0.235D-04 0.816D-03
 Coeff:      0.207D-02 0.908D-04-0.100D-01-0.397D-02 0.173D-01 0.787D-02
 Coeff:     -0.307D-01-0.515D-01 0.222D-01 0.197D+00-0.230D-02-0.365D+00
 Coeff:     -0.637D-01 0.128D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.63D-07 MaxDP=2.97D-05 DE=-2.77D-10 OVMax= 6.01D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  1.00D+00
 E= -2747.32973615163     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.32973615170     IErMin=20 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.09D-12 BMatP= 6.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04-0.351D-05-0.317D-05-0.491D-04 0.429D-03 0.139D-02
 Coeff-Com:  0.397D-03-0.543D-02-0.432D-02 0.893D-02 0.791D-02-0.102D-01
 Coeff-Com: -0.371D-01-0.301D-01 0.878D-01 0.108D+00-0.181D+00-0.164D+00
 Coeff-Com:  0.367D+00 0.849D+00
 Coeff:     -0.103D-04-0.351D-05-0.317D-05-0.491D-04 0.429D-03 0.139D-02
 Coeff:      0.397D-03-0.543D-02-0.432D-02 0.893D-02 0.791D-02-0.102D-01
 Coeff:     -0.371D-01-0.301D-01 0.878D-01 0.108D+00-0.181D+00-0.164D+00
 Coeff:      0.367D+00 0.849D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.99D-08 MaxDP=6.53D-06 DE= 7.73D-11 OVMax= 1.20D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.00D+00  1.18D+00
 E= -2747.32973615169     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.32973615170     IErMin=20 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-13 BMatP= 2.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05 0.523D-05-0.417D-05-0.118D-03-0.209D-03 0.345D-04
 Coeff-Com:  0.133D-02-0.634D-04-0.258D-02 0.793D-04 0.716D-02 0.508D-02
 Coeff-Com: -0.190D-01-0.418D-01 0.391D-01 0.758D-01-0.295D-01-0.370D+00
 Coeff-Com:  0.235D+00 0.110D+01
 Coeff:      0.118D-05 0.523D-05-0.417D-05-0.118D-03-0.209D-03 0.345D-04
 Coeff:      0.133D-02-0.634D-04-0.258D-02 0.793D-04 0.716D-02 0.508D-02
 Coeff:     -0.190D-01-0.418D-01 0.391D-01 0.758D-01-0.295D-01-0.370D+00
 Coeff:      0.235D+00 0.110D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.37D-08 MaxDP=5.61D-06 DE=-6.82D-11 OVMax= 7.75D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.36D-08    CP:  1.00D+00  1.30D+00  1.92D+00
 E= -2747.32973615173     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.81D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.32973615173     IErMin=20 ErrMin= 1.81D-08
 ErrMax= 1.81D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.02D-13 BMatP= 9.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-06-0.730D-05-0.799D-05-0.228D-04 0.394D-04 0.133D-03
 Coeff-Com: -0.105D-03-0.264D-03-0.320D-04 0.116D-02 0.208D-02-0.159D-02
 Coeff-Com: -0.102D-01-0.508D-02 0.287D-01 0.202D-01-0.969D-01-0.192D+00
 Coeff-Com:  0.820D-01 0.117D+01
 Coeff:     -0.224D-06-0.730D-05-0.799D-05-0.228D-04 0.394D-04 0.133D-03
 Coeff:     -0.105D-03-0.264D-03-0.320D-04 0.116D-02 0.208D-02-0.159D-02
 Coeff:     -0.102D-01-0.508D-02 0.287D-01 0.202D-01-0.969D-01-0.192D+00
 Coeff:      0.820D-01 0.117D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.15D-08 MaxDP=4.98D-06 DE=-3.82D-11 OVMax= 4.93D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.41D+00  2.27D+00  2.06D+00
 E= -2747.32973615170     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.54D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.32973615173     IErMin=20 ErrMin= 1.54D-08
 ErrMax= 1.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-13 BMatP= 4.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-05 0.392D-04 0.486D-04-0.120D-04-0.512D-03-0.288D-04
 Coeff-Com:  0.109D-02 0.208D-04-0.273D-02-0.181D-02 0.682D-02 0.171D-01
 Coeff-Com: -0.185D-01-0.281D-01 0.200D-01 0.154D+00-0.181D+00-0.535D+00
 Coeff-Com:  0.355D+00 0.121D+01
 Coeff:      0.303D-05 0.392D-04 0.486D-04-0.120D-04-0.512D-03-0.288D-04
 Coeff:      0.109D-02 0.208D-04-0.273D-02-0.181D-02 0.682D-02 0.171D-01
 Coeff:     -0.185D-01-0.281D-01 0.200D-01 0.154D+00-0.181D+00-0.535D+00
 Coeff:      0.355D+00 0.121D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.53D-08 MaxDP=5.81D-06 DE= 3.64D-11 OVMax= 6.17D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.41D-09    CP:  1.00D+00  1.52D+00  2.34D+00  3.00D+00  2.58D+00
 E= -2747.32973615174     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.32973615174     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-13 BMatP= 2.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.731D-05 0.377D-04 0.141D-04-0.508D-04 0.392D-04 0.170D-03
 Coeff-Com: -0.213D-03-0.991D-03-0.754D-03 0.274D-02 0.787D-02-0.205D-02
 Coeff-Com: -0.187D-01-0.764D-02 0.659D-01 0.105D+00-0.580D-01-0.693D+00
 Coeff-Com: -0.277D-01 0.163D+01
 Coeff:      0.731D-05 0.377D-04 0.141D-04-0.508D-04 0.392D-04 0.170D-03
 Coeff:     -0.213D-03-0.991D-03-0.754D-03 0.274D-02 0.787D-02-0.205D-02
 Coeff:     -0.187D-01-0.764D-02 0.659D-01 0.105D+00-0.580D-01-0.693D+00
 Coeff:     -0.277D-01 0.163D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.18D-08 MaxDP=6.71D-06 DE=-4.09D-11 OVMax= 7.64D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.00D+00  1.65D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.32973615178     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 7.81D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.32973615178     IErMin=20 ErrMin= 7.81D-09
 ErrMax= 7.81D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.80D-14 BMatP= 1.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.319D-04 0.388D-04-0.769D-04-0.223D-03 0.228D-03
 Coeff-Com:  0.142D-02 0.239D-03-0.528D-02-0.100D-01 0.134D-01 0.186D-01
 Coeff-Com: -0.141D-01-0.104D+00 0.111D+00 0.353D+00-0.188D+00-0.824D+00
 Coeff-Com: -0.111D+00 0.176D+01
 Coeff:      0.101D-04-0.319D-04 0.388D-04-0.769D-04-0.223D-03 0.228D-03
 Coeff:      0.142D-02 0.239D-03-0.528D-02-0.100D-01 0.134D-01 0.186D-01
 Coeff:     -0.141D-01-0.104D+00 0.111D+00 0.353D+00-0.188D+00-0.824D+00
 Coeff:     -0.111D+00 0.176D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.73D-08 MaxDP=7.50D-06 DE=-4.37D-11 OVMax= 8.09D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  1.78D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00
 E= -2747.32973615176     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 3.30D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.32973615178     IErMin=20 ErrMin= 3.30D-09
 ErrMax= 3.30D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.49D-14 BMatP= 6.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-04-0.463D-04-0.240D-04-0.964D-05 0.192D-03 0.579D-03
 Coeff-Com: -0.606D-04-0.284D-02-0.511D-02 0.646D-02 0.116D-01-0.572D-02
 Coeff-Com: -0.612D-01 0.179D-01 0.181D+00 0.165D+00-0.395D+00-0.653D+00
 Coeff-Com:  0.785D+00 0.955D+00
 Coeff:     -0.254D-04-0.463D-04-0.240D-04-0.964D-05 0.192D-03 0.579D-03
 Coeff:     -0.606D-04-0.284D-02-0.511D-02 0.646D-02 0.116D-01-0.572D-02
 Coeff:     -0.612D-01 0.179D-01 0.181D+00 0.165D+00-0.395D+00-0.653D+00
 Coeff:      0.785D+00 0.955D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=3.24D-06 DE= 2.46D-11 OVMax= 4.10D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.07D-09    CP:  1.00D+00  1.84D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.71D+00  1.50D+00
 E= -2747.32973615170     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 1.14D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.32973615178     IErMin=20 ErrMin= 1.14D-09
 ErrMax= 1.14D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-15 BMatP= 2.49D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.27D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.33D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.86D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.57D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.65D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.177D-03 0.461D-03 0.633D-03-0.286D-02-0.117D-03 0.478D-02
 Coeff-Com:  0.108D-01-0.413D-01-0.642D-01 0.132D+00 0.172D+00-0.168D+00
 Coeff-Com: -0.361D+00 0.228D+00 0.109D+01
 Coeff:      0.177D-03 0.461D-03 0.633D-03-0.286D-02-0.117D-03 0.478D-02
 Coeff:      0.108D-01-0.413D-01-0.642D-01 0.132D+00 0.172D+00-0.168D+00
 Coeff:     -0.361D+00 0.228D+00 0.109D+01
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=1.14D-06 DE= 5.18D-11 OVMax= 1.76D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.49D-09    CP:  1.00D+00  1.86D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.88D+00  1.69D+00  1.64D+00
 E= -2747.32973615168     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 3.61D-10 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.32973615178     IErMin=16 ErrMin= 3.61D-10
 ErrMax= 3.61D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-15 BMatP= 5.27D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.10D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.321D-03 0.866D-03-0.158D-02-0.118D-02 0.229D-02 0.768D-02
 Coeff-Com: -0.139D-01-0.306D-01 0.284D-01 0.800D-01-0.132D-01-0.155D+00
 Coeff-Com: -0.266D-01 0.318D+00 0.804D+00
 Coeff:      0.321D-03 0.866D-03-0.158D-02-0.118D-02 0.229D-02 0.768D-02
 Coeff:     -0.139D-01-0.306D-01 0.284D-01 0.800D-01-0.132D-01-0.155D+00
 Coeff:     -0.266D-01 0.318D+00 0.804D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.50D-09 MaxDP=1.84D-07 DE= 2.46D-11 OVMax= 3.33D-08

 Error on total polarization charges =  0.01346
 SCF Done:  E(UBHandHLYP) =  -2747.32973615     A.U. after   30 cycles
            NFock= 30  Conv=0.15D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739250229973D+03 PE=-9.688022287000D+03 EE= 2.610846631952D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Mon Jul 26 16:29:31 2021, MaxMem=  4294967296 cpu:      4284.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13627121D+03


 **** Warning!!: The largest beta MO coefficient is  0.13735495D+03

 Leave Link  801 at Mon Jul 26 16:29:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 16:29:34 2021, MaxMem=  4294967296 cpu:        44.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 16:29:34 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:34:04 2021, MaxMem=  4294967296 cpu:      4258.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.29D+02 2.33D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+01 5.68D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-01 1.35D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-03 4.85D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-05 4.39D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-07 3.75D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-09 5.14D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-11 5.71D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-13 3.22D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.42D-15 4.91D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.00D-15 4.49D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      162.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:52:08 2021, MaxMem=  4294967296 cpu:     17300.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Mon Jul 26 16:52:17 2021, MaxMem=  4294967296 cpu:       139.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:52:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:55:53 2021, MaxMem=  4294967296 cpu:      3454.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.66416615D+00-1.14774498D+00-9.01052386D-01
 Polarizability= 1.86518872D+02-2.92297347D+00 1.61147945D+02
                -9.13006714D+00 2.52308946D+00 1.39478850D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.003433672   -0.020461857    0.010134359
      2        6           0.028761770    0.019465704   -0.051340438
      3        6          -0.043304333    0.001719729    0.028362539
      4        1          -0.001663611    0.002872551    0.002655220
      5        1           0.000655596   -0.001408991    0.001293374
      6        1          -0.000313681    0.000590892   -0.000382042
      7        7          -0.004772388    0.004433162    0.007158399
      8        1           0.026223563   -0.002029039   -0.006574049
      9        1          -0.002840693    0.000481704    0.001344555
     10        1           0.001938335    0.000084155    0.000254202
     11        8          -0.002021075    0.003733468   -0.005916692
     12        1           0.000576562   -0.000896482    0.001917911
     13        8          -0.004699379   -0.006092311    0.007734713
     14        1           0.000499571    0.015427174    0.009006219
     15        6           0.012405997   -0.047689329   -0.031197259
     16        8           0.007969378   -0.006798034    0.001207075
     17        1          -0.001429577    0.001894754    0.001249426
     18        1          -0.003184297    0.001755086    0.000872034
     19        1          -0.001744741    0.001811858    0.002449779
     20        6           0.023347216   -0.056550219   -0.012920574
     21        1           0.004569641    0.000146230    0.000489831
     22        7           0.013176130   -0.016915304   -0.029687629
     23        6          -0.055941665    0.056923118    0.047982818
     24        1          -0.000376807    0.000388118   -0.002645337
     25        8          -0.001564850    0.008741855    0.009697306
     26        1           0.016981672    0.033520544    0.008978020
     27       29          -0.009571085    0.002738171   -0.003952663
     28       17          -0.000243578    0.002113291    0.001828903
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056923118 RMS     0.018161062
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:55:54 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.051019091 RMS     0.009931370
 Search for a local minimum.
 Step number   3 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .99314D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00551  -0.00358  -0.00295  -0.00022   0.00023
     Eigenvalues ---    0.00217   0.00386   0.00661   0.00813   0.01199
     Eigenvalues ---    0.01350   0.01481   0.01681   0.01978   0.02978
     Eigenvalues ---    0.03075   0.03604   0.03900   0.04093   0.04380
     Eigenvalues ---    0.04532   0.04743   0.04921   0.05228   0.05316
     Eigenvalues ---    0.05586   0.05679   0.05889   0.06119   0.06895
     Eigenvalues ---    0.06959   0.07594   0.07820   0.08343   0.08450
     Eigenvalues ---    0.09054   0.09799   0.09995   0.10652   0.12374
     Eigenvalues ---    0.12606   0.12729   0.13803   0.13883   0.15852
     Eigenvalues ---    0.16770   0.17107   0.18050   0.20033   0.20935
     Eigenvalues ---    0.21162   0.22308   0.23348   0.24662   0.26788
     Eigenvalues ---    0.30113   0.31408   0.32102   0.33321   0.33664
     Eigenvalues ---    0.34406   0.35560   0.36395   0.36452   0.37176
     Eigenvalues ---    0.40624   0.43011   0.46032   0.47060   0.47648
     Eigenvalues ---    0.47900   0.49219   0.51565   0.56085   0.56296
     Eigenvalues ---    0.73845   0.84655   1.47310
 Eigenvalue     1 is  -5.51D-03 should be greater than     0.000000 Eigenvector:
                          R10       D1        D13       D12       D21
   1                    0.41081   0.31725  -0.30962  -0.30244  -0.30140
                          D22       D20       D4        D11       A4
   1                   -0.28646  -0.27633   0.26996  -0.25313   0.12077
 Eigenvalue     2 is  -3.58D-03 should be greater than     0.000000 Eigenvector:
                          D45       D48       D46       D49       D62
   1                   -0.38212  -0.37385  -0.33496  -0.32669   0.20240
                          D64       D44       D47       D66       D61
   1                    0.18706  -0.18074  -0.17246   0.17214   0.14535
 Eigenvalue     3 is  -2.95D-03 should be greater than     0.000000 Eigenvector:
                          D42       D43       D39       D40       D41
   1                   -0.34743  -0.34551  -0.33837  -0.33645  -0.32699
                          D36       D38       D37       D35       D58
   1                   -0.31970  -0.31793  -0.31778  -0.29926   0.05035
 Eigenvalue     4 is  -2.24D-04 should be greater than     0.000000 Eigenvector:
                          D16       D14       D15       D13       D11
   1                   -0.28011  -0.27979  -0.26218  -0.23104  -0.23072
                          D29       D27       A17       D12       D31
   1                   -0.21784  -0.21631  -0.21315  -0.21311  -0.21221
 RFO step:  Lambda=-7.57519528D-02 EMin=-5.50802202D-03
 Quintic linear search produced a step of  0.57346.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.744
 Iteration  1 RMS(Cart)=  0.12349283 RMS(Int)=  0.03479708
 Iteration  2 RMS(Cart)=  0.05521230 RMS(Int)=  0.00950234
 Iteration  3 RMS(Cart)=  0.00454393 RMS(Int)=  0.00865421
 Iteration  4 RMS(Cart)=  0.00008129 RMS(Int)=  0.00865416
 Iteration  5 RMS(Cart)=  0.00000219 RMS(Int)=  0.00865416
 Iteration  6 RMS(Cart)=  0.00000006 RMS(Int)=  0.00865416
 ITry= 1 IFail=0 DXMaxC= 6.26D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.81789   0.00269  -0.01667  -0.02260  -0.03331   2.78458
    R2        2.47902  -0.00010   0.00571  -0.00755  -0.00184   2.47718
    R3        2.33604  -0.00528   0.01308  -0.01533  -0.00408   2.33196
    R4        2.99123   0.00470   0.03897  -0.11278  -0.05949   2.93174
    R5        2.77144   0.00192  -0.00267  -0.00323   0.00059   2.77203
    R6        2.17340   0.00010  -0.00265  -0.08522  -0.07667   2.09672
    R7        2.06331  -0.00035   0.00458  -0.02519  -0.02061   2.04270
    R8        2.04979   0.00009   0.00002   0.00480   0.00482   2.05461
    R9        2.04647   0.00005  -0.00090   0.00542   0.00452   2.05099
   R10        2.69001   0.02815   0.13641   0.37674   0.49259   3.18260
   R11        1.91280  -0.00002   0.00048   0.00133   0.00181   1.91461
   R12        1.90967  -0.00031   0.00049  -0.00103  -0.00054   1.90913
   R13        3.83846  -0.00010   0.00101  -0.00323  -0.00203   3.83644
   R14        1.81292   0.00049  -0.00070  -0.00022  -0.00092   1.81199
   R15        3.88498   0.00335  -0.02270   0.00216  -0.02860   3.85638
   R16        1.99501   0.01773  -0.02101   0.03793   0.01692   2.01193
   R17        2.05180  -0.00100   0.00064  -0.00142  -0.00078   2.05102
   R18        2.05702  -0.00172   0.00298  -0.00428  -0.00130   2.05572
   R19        2.94650  -0.00698   0.02230  -0.05121  -0.02891   2.91758
   R20        2.30772  -0.00784   0.00720  -0.01082  -0.00362   2.30410
   R21        1.90846   0.00041   0.00002  -0.00040  -0.00038   1.90808
   R22        2.84070   0.01193  -0.01013  -0.00900  -0.01912   2.82158
   R23        2.49334  -0.00352   0.00504  -0.00611  -0.00108   2.49227
   R24        1.91871  -0.00160   0.00302  -0.00445  -0.00143   1.91729
   R25        2.82759   0.01568   0.01732  -0.04654  -0.02922   2.79838
   R26        3.79825   0.00963  -0.01337   0.01953   0.00616   3.80441
   R27        2.07337   0.02169  -0.09901   0.08929  -0.00972   2.06365
   R28        1.81066   0.00072  -0.00126   0.00182   0.00056   1.81122
   R29        4.28928   0.00215  -0.00714   0.00818   0.00103   4.29032
    A1        2.09189   0.00029   0.00141   0.02012   0.01497   2.10686
    A2        2.13068  -0.00067   0.00564  -0.02773  -0.00951   2.12116
    A3        2.06023   0.00037  -0.00701   0.00680  -0.00657   2.05366
    A4        2.08676   0.01185   0.06335   0.13281   0.17313   2.25989
    A5        1.85162  -0.00010  -0.00793   0.04190   0.01271   1.86433
    A6        1.21098   0.00765   0.04377   0.04352   0.08198   1.29296
    A7        1.98832   0.00261   0.01766   0.08821   0.06065   2.04897
    A8        1.75827  -0.00405  -0.01927  -0.01001  -0.04425   1.71403
    A9        1.98964   0.00211   0.01903  -0.05454  -0.04380   1.94584
   A10        1.91386   0.00004   0.00415   0.05135   0.05482   1.96868
   A11        1.91720  -0.00143  -0.00836   0.00257  -0.00026   1.91694
   A12        1.87147  -0.00085  -0.01154   0.02233   0.01466   1.88613
   A13        1.88833   0.00007  -0.00296   0.00133  -0.00061   1.88772
   A14        1.30521   0.00313   0.02843  -0.02302   0.01697   1.32217
   A15        1.87979  -0.00001  -0.00126  -0.02223  -0.02516   1.85463
   A16        2.52651  -0.00533  -0.02244   0.00341  -0.01666   2.50985
   A17        1.82702   0.00430   0.01782   0.01991   0.02984   1.85685
   A18        1.91290   0.00032  -0.00510   0.01904   0.01031   1.92321
   A19        1.92786  -0.00015  -0.00126   0.00493  -0.00047   1.92738
   A20        1.97185  -0.00080   0.00250  -0.04389  -0.02779   1.94406
   A21        1.85411  -0.00057  -0.00009  -0.00164   0.00008   1.85420
   A22        1.81798  -0.00236  -0.01450   0.00160  -0.01434   1.80364
   A23        1.97152   0.00338   0.01715   0.02284   0.03287   2.00438
   A24        1.96537  -0.00084  -0.00921   0.01136   0.00216   1.96752
   A25        1.99113   0.00127  -0.00139   0.00325   0.00167   1.99280
   A26        1.93266  -0.00120   0.01156  -0.01035   0.00117   1.93383
   A27        1.92386  -0.00155   0.00826  -0.00993  -0.00168   1.92218
   A28        1.92188   0.00235  -0.00442  -0.00335  -0.00780   1.91408
   A29        1.82127   0.00267  -0.02341   0.01492  -0.00848   1.81279
   A30        1.91422  -0.00268   0.00305  -0.00646  -0.00343   1.91080
   A31        1.94799   0.00031   0.00458   0.01580   0.02038   1.96837
   A32        2.15866   0.00849   0.00839  -0.03979  -0.03150   2.12716
   A33        2.06482  -0.00711  -0.00737   0.01761   0.01013   2.07495
   A34        2.05970  -0.00137  -0.00091   0.02228   0.02126   2.08096
   A35        1.84641   0.00631  -0.00380   0.00670   0.00275   1.84916
   A36        1.89807  -0.01299  -0.00659  -0.00031  -0.00698   1.89109
   A37        1.94748  -0.01382   0.00860   0.01522   0.02310   1.97058
   A38        1.96141  -0.01211   0.01607  -0.00995   0.00641   1.96782
   A39        1.90978  -0.01103   0.02155  -0.02873  -0.00702   1.90276
   A40        1.90094   0.04163  -0.03389   0.01702  -0.01692   1.88402
   A41        2.22467  -0.01312   0.11120  -0.00143   0.08633   2.31101
   A42        2.12892  -0.02887   0.06289  -0.05772  -0.02694   2.10197
   A43        1.57493  -0.01372   0.13391  -0.04416   0.07481   1.64974
   A44        1.83768   0.05102  -0.03289   0.08518   0.02005   1.85773
   A45        1.21524   0.02167  -0.00299   0.07865   0.06572   1.28096
   A46        1.51366   0.01966   0.08476   0.04223   0.12658   1.64025
   A47        1.98695  -0.00406   0.00045  -0.00338  -0.00293   1.98402
   A48        1.38484  -0.00067  -0.00234   0.01096   0.00389   1.38873
   A49        1.72275   0.00036   0.01652  -0.00499   0.01146   1.73421
   A50        1.61371  -0.00175   0.01989  -0.03773  -0.01474   1.59898
   A51        2.80655   0.00038   0.06042   0.02609   0.08572   2.89227
   A52        1.59239   0.00143  -0.03760   0.02484  -0.01124   1.58115
   A53        2.99856  -0.00242   0.01755  -0.02677  -0.01085   2.98771
   A54        3.25986  -0.00147  -0.00451  -0.01204  -0.01764   3.24222
    D1       -1.15880   0.01299   0.06632   0.27005   0.34374  -0.81506
    D2        2.84758  -0.00087   0.00176  -0.01285  -0.00920   2.83838
    D3       -1.76591  -0.00335  -0.00554  -0.02749  -0.03919  -1.80510
    D4        1.95254   0.01222   0.06774   0.23764   0.31377   2.26631
    D5       -0.32427  -0.00165   0.00318  -0.04526  -0.03917  -0.36344
    D6        1.34543  -0.00413  -0.00411  -0.05990  -0.06916   1.27627
    D7       -0.11890  -0.00213  -0.01191  -0.03043  -0.04173  -0.16062
    D8        3.05174  -0.00136  -0.01350   0.00129  -0.01282   3.03892
    D9        0.05257   0.00028  -0.01104   0.02141   0.01196   0.06453
   D10       -3.11875  -0.00049  -0.00949  -0.01020  -0.01677  -3.13552
   D11       -1.19570  -0.00934  -0.04898  -0.20090  -0.26286  -1.45856
   D12        2.98932  -0.00969  -0.04970  -0.23005  -0.29057   2.69875
   D13        0.92669  -0.00884  -0.04567  -0.23532  -0.29314   0.63356
   D14        1.01884   0.00484   0.00923   0.08450   0.10787   1.12671
   D15       -1.07933   0.00449   0.00851   0.05536   0.08017  -0.99916
   D16        3.14123   0.00534   0.01254   0.05009   0.07760  -3.06436
   D17       -1.58620   0.00537   0.02678   0.04879   0.06758  -1.51861
   D18        2.65992   0.00595   0.03071   0.03653   0.06156   2.72148
   D19        0.43254   0.00216   0.00690   0.03671   0.03998   0.47252
   D20        2.36512  -0.01289  -0.06276  -0.24245  -0.30231   2.06281
   D21        0.32805  -0.01231  -0.05883  -0.25471  -0.30833   0.01972
   D22       -1.89933  -0.01610  -0.08264  -0.25454  -0.32991  -2.22924
   D23       -2.83308  -0.00165  -0.01366   0.00136  -0.00787  -2.84095
   D24        1.41303  -0.00107  -0.00973  -0.01090  -0.01389   1.39914
   D25       -0.81434  -0.00486  -0.03354  -0.01072  -0.03548  -0.84982
   D26       -0.34187  -0.00150  -0.01122  -0.01301  -0.02487  -0.36675
   D27        2.46153  -0.00111   0.04816   0.01345   0.06092   2.52245
   D28        1.73278  -0.00300  -0.02527  -0.01198  -0.03508   1.69770
   D29       -1.74700  -0.00261   0.03412   0.01449   0.05071  -1.69629
   D30       -2.54615  -0.00345  -0.02540  -0.00216  -0.02795  -2.57410
   D31        0.25726  -0.00306   0.03399   0.02431   0.05784   0.31510
   D32        0.16435   0.00094   0.01184   0.00160   0.01163   0.17598
   D33       -3.09551   0.00241   0.01635   0.01364   0.02927  -3.06624
   D34       -1.33449   0.00193  -0.00276  -0.00450  -0.00766  -1.34216
   D35       -1.17852  -0.02033  -0.03629  -0.11770  -0.16508  -1.34360
   D36        1.44781   0.01691   0.17601  -0.02719   0.15620   1.60401
   D37       -0.05821   0.00125   0.01162  -0.05149  -0.03613  -0.09434
   D38        2.97365  -0.01860  -0.04983  -0.09835  -0.15929   2.81436
   D39       -0.68321   0.01864   0.16247  -0.00784   0.16199  -0.52121
   D40       -2.18922   0.00298  -0.00192  -0.03214  -0.03034  -2.21957
   D41        0.96411  -0.02042  -0.02572  -0.12186  -0.15867   0.80544
   D42       -2.69275   0.01682   0.18658  -0.03135   0.16261  -2.53014
   D43        2.08442   0.00116   0.02219  -0.05564  -0.02973   2.05469
   D44        2.28127   0.00989   0.18092   0.09956   0.28485   2.56612
   D45       -0.41214  -0.00636  -0.03641   0.05124   0.01084  -0.40130
   D46        0.99324   0.00146   0.07464   0.08923   0.16376   1.15700
   D47       -0.86360   0.01479   0.16619   0.13402   0.30441  -0.55919
   D48        2.72618  -0.00146  -0.05113   0.08570   0.03039   2.75657
   D49       -2.15164   0.00637   0.05991   0.12369   0.18332  -1.96832
   D50        3.06544   0.00124  -0.01183  -0.00346  -0.01502   3.05042
   D51       -0.07305  -0.00342   0.00229  -0.03592  -0.03391  -0.10696
   D52        0.02060  -0.00364  -0.18812  -0.03028  -0.20817  -0.18757
   D53        2.74469   0.01489   0.04332   0.02980   0.06038   2.80508
   D54        1.56057  -0.00532   0.00399  -0.05158  -0.04440   1.51617
   D55        2.05883  -0.01121  -0.18741  -0.02808  -0.20547   1.85336
   D56       -1.50026   0.00731   0.04402   0.03199   0.06309  -1.43717
   D57       -2.68438  -0.01290   0.00470  -0.04938  -0.04170  -2.72608
   D58       -2.10523  -0.00426  -0.17242  -0.05910  -0.22178  -2.32701
   D59        0.61886   0.01426   0.05901   0.00098   0.04678   0.66564
   D60       -0.56526  -0.00595   0.01969  -0.08040  -0.05801  -0.62327
   D61        2.15033  -0.00565   0.00184  -0.05016  -0.04811   2.10222
   D62       -0.66241  -0.00598  -0.05643  -0.07435  -0.13061  -0.79303
   D63        0.11299   0.00166  -0.01116  -0.04961  -0.06090   0.05209
   D64       -2.69975   0.00133  -0.06942  -0.07380  -0.14340  -2.84316
   D65       -2.03731  -0.00316  -0.02383  -0.02987  -0.05372  -2.09102
   D66        1.43313  -0.00349  -0.08210  -0.05407  -0.13622   1.29692
         Item               Value     Threshold  Converged?
 Maximum Force            0.051019     0.000450     NO 
 RMS     Force            0.009931     0.000300     NO 
 Maximum Displacement     0.625696     0.001800     NO 
 RMS     Displacement     0.164764     0.001200     NO 
 Predicted change in Energy=-8.166515D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:55:54 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.320388   -1.145927   -0.518222
      2          6           0       -2.874242   -0.114145    0.376193
      3          6           0       -4.195252    0.690335    0.255288
      4          1           0       -4.078324    1.548811   -0.391084
      5          1           0       -4.565245    1.039608    1.216139
      6          1           0       -4.974488    0.058612   -0.159053
      7          7           0       -1.733195    0.553369    1.011980
      8          1           0       -2.797573    0.359590   -0.624194
      9          1           0       -1.457088    0.053041    1.848608
     10          1           0       -1.990523    1.483425    1.311001
     11          8           0       -3.074557   -2.121658   -0.962689
     12          1           0       -3.932506   -2.150884   -0.535499
     13          8           0       -1.156578   -1.090499   -0.924763
     14          1           0        4.136346    1.240067   -0.166042
     15          6           0        4.039571    0.324021   -0.699906
     16          8           0        0.921972   -0.948442    1.064967
     17          1           0        1.772843    0.760050   -1.931241
     18          1           0        4.158741    0.485131   -1.766599
     19          1           0        4.857345   -0.346380   -0.444548
     20          6           0        2.094828   -1.038181    0.744041
     21          1           0        1.263316   -0.773589   -1.916450
     22          7           0        1.507016    0.005998   -1.314591
     23          6           0        2.651783   -0.293898   -0.424392
     24          1           0        3.779029   -1.880788    1.099991
     25          8           0        2.895361   -1.801243    1.462545
     26          1           0        2.369355    0.456018    0.317500
     27         29           0       -0.076116    0.461291   -0.157268
     28         17           0        0.827747    2.487867    0.322787
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.473535   0.000000
     3  C    2.735926   1.551410   0.000000
     4  H    3.219956   2.191791   1.080949   0.000000
     5  H    3.581056   2.212725   1.087254   1.754863   0.000000
     6  H    2.936693   2.174251   1.085339   1.754321   1.738099
     7  N    2.360915   1.466897   2.579354   2.908457   2.880732
     8  H    1.582883   1.109539   1.684158   1.763210   2.640817
     9  H    2.790107   2.050435   3.231463   3.758247   3.321742
    10  H    3.219994   2.051111   2.569893   2.694490   2.614415
    11  O    1.310867   2.421330   3.262932   3.847937   4.118622
    12  H    1.899779   2.469698   2.960895   3.705382   3.694298
    13  O    1.234019   2.365612   3.714489   3.973332   4.554101
    14  H    6.892490   7.160744   8.360338   8.223550   8.812962
    15  C    6.530148   7.010762   8.298125   8.215576   8.844555
    16  O    3.613639   3.947366   5.433889   5.775753   5.838215
    17  H    4.731164   5.261546   6.356409   6.101670   7.082056
    18  H    6.796905   7.376553   8.597636   8.418592   9.236455
    19  H    7.222504   7.778495   9.138603   9.134593   9.667681
    20  C    4.593370   5.067623   6.541540   6.788876   6.992614
    21  H    3.864791   4.776030   6.054377   6.021080   6.860971
    22  N    4.075556   4.697723   5.953881   5.867637   6.659227
    23  C    5.045517   5.586608   6.950724   6.977895   7.520311
    24  H    6.353072   6.921772   8.421007   8.701922   8.841330
    25  O    5.617555   6.108582   7.611979   7.955569   7.986977
    26  H    5.025768   5.274830   6.569082   6.577906   7.016894
    27  Cu   2.783917   2.906065   4.146075   4.153918   4.730008
    28  Cl   4.880831   4.525266   5.335372   5.045886   5.655076
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.481678   0.000000
     8  H    2.246309   1.961508   0.000000
     9  H    4.050041   1.013168   2.829420   0.000000
    10  H    3.618728   1.010266   2.378931   1.618509   0.000000
    11  O    3.001524   3.585294   2.519502   3.904985   4.397888
    12  H    2.471702   3.813743   2.756523   4.082762   4.515424
    13  O    4.059952   2.604949   2.210422   3.014892   3.509870
    14  H    9.187121   6.025845   7.004597   6.062537   6.307092
    15  C    9.034170   6.025610   6.837655   6.064784   6.461424
    16  O    6.105786   3.050928   4.289432   2.697590   3.802255
    17  H    7.011358   4.582311   4.770476   5.021910   5.019794
    18  H    9.283426   6.514604   7.050614   6.692829   6.948501
    19  H    9.844312   6.809276   7.689502   6.729797   7.302290
    20  C    7.210670   4.154345   5.268910   3.876460   4.834257
    21  H    6.533851   4.394951   4.409631   4.718006   5.108623
    22  N    6.583915   4.026352   4.373919   4.335199   4.616201
    23  C    7.639023   4.691381   5.492035   4.708473   5.265119
    24  H    9.053758   6.026399   7.158478   5.631789   6.682080
    25  O    8.247616   5.212556   6.436861   4.746707   5.889302
    26  H    7.370011   4.162054   5.252925   4.141056   4.588153
    27  Cu   4.914896   2.030154   2.763094   2.469268   2.620215
    28  Cl   6.308675   3.282635   4.309208   3.671100   3.150891
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958865   0.000000
    13  O    2.177929   2.996952   0.000000
    14  H    7.995809   8.760218   5.832858   0.000000
    15  C    7.527364   8.349023   5.389934   1.064667   0.000000
    16  O    4.632502   5.251030   2.880898   4.078867   3.801757
    17  H    5.721855   6.555352   3.608190   2.988727   2.616173
    18  H    7.730603   8.598399   5.607487   1.769806   1.085354
    19  H    8.144640   8.973627   6.078782   1.764715   1.087842
    20  C    5.550620   6.261316   3.655035   3.191623   2.778957
    21  H    4.641561   5.549823   2.634343   3.920847   3.223712
    22  N    5.063750   5.903179   2.906717   3.123374   2.625416
    23  C    6.035018   6.842046   3.922824   2.150284   1.543919
    24  H    7.161306   7.887684   5.392995   3.386776   2.858092
    25  O    6.451694   7.122794   4.756323   3.666320   3.240703
    26  H    6.157879   6.872917   4.045631   1.992688   1.960143
    27  Cu   4.038685   4.673142   2.040710   4.283854   4.153574
    28  Cl   6.174799   6.701841   4.277689   3.569704   4.005489
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.552491   0.000000
    18  H    4.533164   2.407321   0.000000
    19  H    4.257731   3.598416   1.710929   0.000000
    20  C    1.219277   3.239513   3.589364   3.085909   0.000000
    21  H    3.005984   1.616133   3.160746   3.907179   2.799934
    22  N    2.629739   1.009712   2.732311   3.479346   2.381972
    23  C    2.374629   2.038121   2.163176   2.206279   1.493115
    24  H    3.005540   4.493014   3.736187   2.429562   1.916565
    25  O    2.186230   4.397505   4.153433   3.098872   1.318850
    26  H    2.150844   2.346295   2.747038   2.722986   1.577952
    27  Cu   2.115984   2.579708   4.530401   5.007385   2.788148
    28  Cl   3.516807   2.993193   4.412710   4.985922   3.770406
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.014584   0.000000
    23  C    2.093843   1.480838   0.000000
    24  H    4.080884   3.814735   2.472377   0.000000
    25  O    3.890662   3.592506   2.427334   0.958458   0.000000
    26  H    2.779530   1.899964   1.092036   2.839038   2.585157
    27  Cu   2.532535   2.013206   2.843079   4.682754   4.070937
    28  Cl   3.980075   3.049933   3.409340   5.329096   4.895972
                   26         27         28
    26  H    0.000000
    27  Cu   2.491136   0.000000
    28  Cl   2.550489   2.270337   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.62D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.400961   -1.095376   -0.377687
      2          6           0       -2.880189    0.024197    0.451893
      3          6           0       -4.163653    0.883031    0.303572
      4          1           0       -4.022890    1.686108   -0.406149
      5          1           0       -4.490418    1.318261    1.244806
      6          1           0       -4.983292    0.263043   -0.045378
      7          7           0       -1.691613    0.677593    1.010595
      8          1           0       -2.807688    0.420675   -0.581850
      9          1           0       -1.417560    0.225254    1.874768
     10          1           0       -1.895676    1.638374    1.247017
     11          8           0       -3.212965   -2.061468   -0.732210
     12          1           0       -4.059533   -2.017083   -0.284131
     13          8           0       -1.247180   -1.127480   -0.814220
     14          1           0        4.170422    0.983717   -0.350887
     15          6           0        4.015283    0.037796   -0.814225
     16          8           0        0.888531   -0.947511    1.110859
     17          1           0        1.739935    0.497407   -2.020836
     18          1           0        4.113368    0.115971   -1.892307
     19          1           0        4.806356   -0.652672   -0.529870
     20          6           0        2.046646   -1.118552    0.770050
     21          1           0        1.157648   -1.003825   -1.882524
     22          7           0        1.454736   -0.196324   -1.344880
     23          6           0        2.607227   -0.488616   -0.462151
     24          1           0        3.697227   -2.016711    1.147033
     25          8           0        2.828485   -1.867311    1.523345
     26          1           0        2.381323    0.325671    0.229548
     27         29           0       -0.072927    0.419272   -0.187174
     28         17           0        0.940159    2.427254    0.122818
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8371400      0.3439880      0.2887459
 Leave Link  202 at Mon Jul 26 16:55:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1588.4626220334 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2128
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    287.225 Ang**2
 GePol: Cavity volume                                =    300.485 Ang**3
 Leave Link  301 at Mon Jul 26 16:55:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.73D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.10D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:55:55 2021, MaxMem=  4294967296 cpu:        15.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:55:55 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999666    0.025747    0.000218    0.002086 Ang=   2.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.87978970091    
 Leave Link  401 at Mon Jul 26 16:55:59 2021, MaxMem=  4294967296 cpu:        57.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13585152.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2127.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.51D-15 for   1424    583.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.22D-15 for   2127.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.15D-13 for   1763   1729.
 E= -2747.32682749508    
 DIIS: error= 1.30D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.32682749508     IErMin= 1 ErrMin= 1.30D-02
 ErrMax= 1.30D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-01 BMatP= 3.18D-01
 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.74D-02 MaxDP=9.03D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.62D-02    CP:  1.41D+00
 E= -2745.93796844666     Delta-E=        1.388859048417 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.94D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.32682749508     IErMin= 1 ErrMin= 1.30D-02
 ErrMax= 5.94D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D+01 BMatP= 3.18D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D+00 0.239D-01
 Coeff:      0.976D+00 0.239D-01
 Gap=     0.456 Goal=   None    Shift=    0.000
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=1.31D-01 MaxDP=1.91D+01 DE= 1.39D+00 OVMax= 2.10D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.22D-03    CP:  9.49D-01  6.09D-02
 E= -2747.40298826410     Delta-E=       -1.465019817442 Rises=F Damp=F
 DIIS: error= 3.03D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.40298826410     IErMin= 3 ErrMin= 3.03D-03
 ErrMax= 3.03D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-02 BMatP= 3.18D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.372D-01 0.378D-01 0.999D+00
 Coeff:     -0.372D-01 0.378D-01 0.999D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=3.00D-03 MaxDP=3.68D-01 DE=-1.47D+00 OVMax= 1.95D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-03    CP:  9.39D-01  9.36D-02  1.07D+00
 E= -2747.40781579806     Delta-E=       -0.004827533954 Rises=F Damp=F
 DIIS: error= 6.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.40781579806     IErMin= 4 ErrMin= 6.05D-04
 ErrMax= 6.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-03 BMatP= 2.86D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.253D-01 0.431D-02 0.225D+00 0.796D+00
 Coeff:     -0.253D-01 0.431D-02 0.225D+00 0.796D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.307 Goal=   None    Shift=    0.000
 RMSDP=5.95D-04 MaxDP=1.00D-01 DE=-4.83D-03 OVMax= 4.86D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.55D-04    CP:  9.42D-01  9.02D-02  1.05D+00  9.50D-01
 E= -2747.40818733660     Delta-E=       -0.000371538545 Rises=F Damp=F
 DIIS: error= 1.97D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.40818733660     IErMin= 5 ErrMin= 1.97D-04
 ErrMax= 1.97D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-04 BMatP= 1.96D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.567D-02-0.243D-02 0.120D-01 0.303D+00 0.693D+00
 Coeff:     -0.567D-02-0.243D-02 0.120D-01 0.303D+00 0.693D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.25D-04 MaxDP=2.04D-02 DE=-3.72D-04 OVMax= 2.38D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  9.43D-01  9.02D-02  1.05D+00  9.35D-01  9.11D-01
 E= -2747.40829119622     Delta-E=       -0.000103859616 Rises=F Damp=F
 DIIS: error= 7.69D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.40829119622     IErMin= 6 ErrMin= 7.69D-05
 ErrMax= 7.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-05 BMatP= 3.79D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-03-0.927D-03-0.535D-02 0.694D-02 0.143D+00 0.857D+00
 Coeff:     -0.814D-03-0.927D-03-0.535D-02 0.694D-02 0.143D+00 0.857D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.25D-04 MaxDP=3.59D-02 DE=-1.04D-04 OVMax= 1.95D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.44D-05    CP:  9.45D-01  8.97D-02  1.06D+00  8.97D-01  9.35D-01
                    CP:  1.43D+00
 E= -2747.40830874306     Delta-E=       -0.000017546842 Rises=F Damp=F
 DIIS: error= 6.44D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.40830874306     IErMin= 7 ErrMin= 6.44D-05
 ErrMax= 6.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-05 BMatP= 2.75D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.407D-03 0.147D-04-0.246D-02-0.524D-01-0.632D-01 0.369D+00
 Coeff-Com:  0.749D+00
 Coeff:      0.407D-03 0.147D-04-0.246D-02-0.524D-01-0.632D-01 0.369D+00
 Coeff:      0.749D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=1.24D-02 DE=-1.75D-05 OVMax= 1.79D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.18D-05    CP:  9.46D-01  8.95D-02  1.06D+00  8.81D-01  9.57D-01
                    CP:  1.62D+00  1.20D+00
 E= -2747.40832005767     Delta-E=       -0.000011314605 Rises=F Damp=F
 DIIS: error= 5.84D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.40832005767     IErMin= 8 ErrMin= 5.84D-05
 ErrMax= 5.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-06 BMatP= 1.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-03 0.173D-03 0.111D-02 0.350D-02-0.283D-01-0.230D+00
 Coeff-Com: -0.190D-01 0.127D+01
 Coeff:      0.219D-03 0.173D-03 0.111D-02 0.350D-02-0.283D-01-0.230D+00
 Coeff:     -0.190D-01 0.127D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=6.28D-05 MaxDP=7.58D-03 DE=-1.13D-05 OVMax= 2.57D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.41D-05    CP:  9.46D-01  8.98D-02  1.06D+00  8.76D-01  9.52D-01
                    CP:  1.79D+00  1.36D+00  1.80D+00
 E= -2747.40833267062     Delta-E=       -0.000012612950 Rises=F Damp=F
 DIIS: error= 4.89D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.40833267062     IErMin= 9 ErrMin= 4.89D-05
 ErrMax= 4.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.87D-06 BMatP= 5.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-03 0.775D-04 0.351D-02 0.313D-01 0.193D-01-0.334D+00
 Coeff-Com: -0.536D+00 0.353D+00 0.146D+01
 Coeff:     -0.171D-03 0.775D-04 0.351D-02 0.313D-01 0.193D-01-0.334D+00
 Coeff:     -0.536D+00 0.353D+00 0.146D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=1.36D-02 DE=-1.26D-05 OVMax= 3.75D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  9.47D-01  9.03D-02  1.06D+00  8.65D-01  9.19D-01
                    CP:  2.08D+00  1.72D+00  2.85D+00  2.44D+00
 E= -2747.40834765566     Delta-E=       -0.000014985047 Rises=F Damp=F
 DIIS: error= 3.30D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.40834765566     IErMin=10 ErrMin= 3.30D-05
 ErrMax= 3.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-06 BMatP= 3.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-03-0.862D-04 0.788D-03 0.105D-01 0.316D-01 0.409D-01
 Coeff-Com: -0.255D+00-0.105D+01 0.819D+00 0.140D+01
 Coeff:     -0.274D-03-0.862D-04 0.788D-03 0.105D-01 0.316D-01 0.409D-01
 Coeff:     -0.255D+00-0.105D+01 0.819D+00 0.140D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=1.65D-02 DE=-1.50D-05 OVMax= 4.48D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.56D-05    CP:  9.49D-01  9.08D-02  1.06D+00  8.58D-01  8.67D-01
                    CP:  2.43D+00  2.13D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2747.40835878144     Delta-E=       -0.000011125777 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.40835878144     IErMin=11 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.06D-07 BMatP= 2.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04-0.587D-04-0.268D-02-0.370D-02 0.164D-01 0.151D+00
 Coeff-Com:  0.114D+00-0.589D+00-0.221D+00 0.534D+00 0.100D+01
 Coeff:     -0.291D-04-0.587D-04-0.268D-02-0.370D-02 0.164D-01 0.151D+00
 Coeff:      0.114D+00-0.589D+00-0.221D+00 0.534D+00 0.100D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.00D-05 MaxDP=9.37D-03 DE=-1.11D-05 OVMax= 2.03D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  9.49D-01  9.11D-02  1.07D+00  8.62D-01  8.38D-01
                    CP:  2.57D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00
 E= -2747.40836096106     Delta-E=       -0.000002179619 Rises=F Damp=F
 DIIS: error= 7.65D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.40836096106     IErMin=12 ErrMin= 7.65D-06
 ErrMax= 7.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-07 BMatP= 8.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.953D-04 0.195D-04-0.211D-02-0.156D-02 0.282D-02 0.333D-01
 Coeff-Com:  0.108D+00 0.110D+00-0.278D+00-0.267D+00 0.249D+00 0.105D+01
 Coeff:      0.953D-04 0.195D-04-0.211D-02-0.156D-02 0.282D-02 0.333D-01
 Coeff:      0.108D+00 0.110D+00-0.278D+00-0.267D+00 0.249D+00 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.72D-05 MaxDP=5.28D-03 DE=-2.18D-06 OVMax= 7.52D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.65D-06    CP:  9.49D-01  9.12D-02  1.07D+00  8.68D-01  8.23D-01
                    CP:  2.63D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  2.07D+00
 E= -2747.40836138850     Delta-E=       -0.000000427438 Rises=F Damp=F
 DIIS: error= 6.19D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.40836138850     IErMin=13 ErrMin= 6.19D-06
 ErrMax= 6.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-08 BMatP= 2.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04 0.102D-04-0.296D-03 0.842D-03 0.367D-04-0.192D-01
 Coeff-Com: -0.468D-02 0.893D-01 0.148D-01-0.115D+00-0.147D+00 0.173D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.365D-04 0.102D-04-0.296D-03 0.842D-03 0.367D-04-0.192D-01
 Coeff:     -0.468D-02 0.893D-01 0.148D-01-0.115D+00-0.147D+00 0.173D+00
 Coeff:      0.101D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=2.10D-03 DE=-4.27D-07 OVMax= 2.18D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  9.49D-01  9.12D-02  1.07D+00  8.71D-01  8.20D-01
                    CP:  2.66D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  2.52D+00  1.47D+00
 E= -2747.40836150217     Delta-E=       -0.000000113674 Rises=F Damp=F
 DIIS: error= 5.38D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.40836150217     IErMin=14 ErrMin= 5.38D-06
 ErrMax= 5.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.61D-08 BMatP= 6.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04-0.527D-05 0.716D-03 0.218D-03-0.144D-02-0.132D-01
 Coeff-Com: -0.382D-01-0.374D-01 0.111D+00 0.816D-01-0.123D+00-0.342D+00
 Coeff-Com:  0.283D+00 0.108D+01
 Coeff:     -0.191D-04-0.527D-05 0.716D-03 0.218D-03-0.144D-02-0.132D-01
 Coeff:     -0.382D-01-0.374D-01 0.111D+00 0.816D-01-0.123D+00-0.342D+00
 Coeff:      0.283D+00 0.108D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.46D-03 DE=-1.14D-07 OVMax= 1.78D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  9.50D-01  9.12D-02  1.07D+00  8.72D-01  8.18D-01
                    CP:  2.69D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  2.82D+00  1.87D+00  2.01D+00
 E= -2747.40836159022     Delta-E=       -0.000000088049 Rises=F Damp=F
 DIIS: error= 4.57D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.40836159022     IErMin=15 ErrMin= 4.57D-06
 ErrMax= 4.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.40D-08 BMatP= 3.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-04-0.571D-05 0.295D-03-0.771D-03-0.988D-03 0.124D-01
 Coeff-Com:  0.727D-02-0.334D-01-0.266D-01 0.404D-01 0.110D+00-0.635D-01
 Coeff-Com: -0.684D+00-0.170D+00 0.181D+01
 Coeff:     -0.283D-04-0.571D-05 0.295D-03-0.771D-03-0.988D-03 0.124D-01
 Coeff:      0.727D-02-0.334D-01-0.266D-01 0.404D-01 0.110D+00-0.635D-01
 Coeff:     -0.684D+00-0.170D+00 0.181D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=2.01D-03 DE=-8.80D-08 OVMax= 2.53D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.43D-06    CP:  9.50D-01  9.12D-02  1.07D+00  8.72D-01  8.13D-01
                    CP:  2.74D+00  2.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  3.00D+00  2.37D+00  3.00D+00  2.96D+00
 E= -2747.40836169612     Delta-E=       -0.000000105903 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.40836169612     IErMin=16 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-08 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.684D-05-0.972D-06-0.353D-03-0.200D-03 0.491D-03 0.130D-01
 Coeff-Com:  0.308D-01 0.323D-01-0.101D+00-0.619D-01 0.153D+00 0.230D+00
 Coeff-Com: -0.637D+00-0.101D+01 0.107D+01 0.128D+01
 Coeff:     -0.684D-05-0.972D-06-0.353D-03-0.200D-03 0.491D-03 0.130D-01
 Coeff:      0.308D-01 0.323D-01-0.101D+00-0.619D-01 0.153D+00 0.230D+00
 Coeff:     -0.637D+00-0.101D+01 0.107D+01 0.128D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=2.24D-03 DE=-1.06D-07 OVMax= 2.93D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  9.50D-01  9.12D-02  1.07D+00  8.73D-01  8.07D-01
                    CP:  2.79D+00  2.46D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  3.00D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.40836176979     Delta-E=       -0.000000073670 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.40836176979     IErMin=17 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-09 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-04 0.240D-05-0.352D-03-0.700D-04 0.615D-03 0.409D-02
 Coeff-Com:  0.157D-01 0.225D-01-0.417D-01-0.481D-01 0.340D-01 0.160D+00
 Coeff-Com:  0.391D-01-0.418D+00-0.442D+00 0.636D+00 0.104D+01
 Coeff:      0.131D-04 0.240D-05-0.352D-03-0.700D-04 0.615D-03 0.409D-02
 Coeff:      0.157D-01 0.225D-01-0.417D-01-0.481D-01 0.340D-01 0.160D+00
 Coeff:      0.391D-01-0.418D+00-0.442D+00 0.636D+00 0.104D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.22D-03 DE=-7.37D-08 OVMax= 1.75D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.64D-06    CP:  9.50D-01  9.12D-02  1.07D+00  8.72D-01  8.04D-01
                    CP:  2.81D+00  2.48D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.51D+00
 E= -2747.40836178675     Delta-E=       -0.000000016958 Rises=F Damp=F
 DIIS: error= 3.29D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.40836178675     IErMin=18 ErrMin= 3.29D-07
 ErrMax= 3.29D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-10 BMatP= 4.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.432D-05 0.394D-06-0.348D-04 0.644D-04 0.133D-03-0.170D-02
 Coeff-Com: -0.196D-02-0.401D-04 0.868D-02-0.112D-02-0.193D-01-0.203D-02
 Coeff-Com:  0.126D+00 0.834D-01-0.315D+00-0.804D-01 0.276D+00 0.927D+00
 Coeff:      0.432D-05 0.394D-06-0.348D-04 0.644D-04 0.133D-03-0.170D-02
 Coeff:     -0.196D-02-0.401D-04 0.868D-02-0.112D-02-0.193D-01-0.203D-02
 Coeff:      0.126D+00 0.834D-01-0.315D+00-0.804D-01 0.276D+00 0.927D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.27D-06 MaxDP=2.28D-04 DE=-1.70D-08 OVMax= 3.99D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.73D-07    CP:  9.50D-01  9.12D-02  1.07D+00  8.72D-01  8.03D-01
                    CP:  2.82D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.62D+00  1.21D+00
 E= -2747.40836178769     Delta-E=       -0.000000000938 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.40836178769     IErMin=19 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-10 BMatP= 5.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-05-0.263D-06 0.679D-04 0.111D-04-0.137D-03-0.135D-02
 Coeff-Com: -0.373D-02-0.410D-02 0.109D-01 0.910D-02-0.131D-01-0.324D-01
 Coeff-Com:  0.297D-01 0.107D+00 0.117D-03-0.152D+00-0.133D+00 0.280D+00
 Coeff-Com:  0.904D+00
 Coeff:     -0.124D-05-0.263D-06 0.679D-04 0.111D-04-0.137D-03-0.135D-02
 Coeff:     -0.373D-02-0.410D-02 0.109D-01 0.910D-02-0.131D-01-0.324D-01
 Coeff:      0.297D-01 0.107D+00 0.117D-03-0.152D+00-0.133D+00 0.280D+00
 Coeff:      0.904D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=8.25D-07 MaxDP=1.07D-04 DE=-9.38D-10 OVMax= 8.58D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  9.50D-01  9.12D-02  1.07D+00  8.72D-01  8.03D-01
                    CP:  2.82D+00  2.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.27D+00  1.41D+00
 E= -2747.40836178781     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 4.56D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.40836178781     IErMin=20 ErrMin= 4.56D-08
 ErrMax= 4.56D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.41D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.778D-06-0.109D-06 0.158D-04-0.113D-04-0.467D-04 0.105D-03
 Coeff-Com: -0.105D-03-0.291D-03-0.186D-03 0.108D-02 0.123D-02-0.297D-02
 Coeff-Com: -0.159D-01-0.879D-04 0.503D-01-0.848D-02-0.600D-01-0.110D+00
 Coeff-Com:  0.131D+00 0.101D+01
 Coeff:     -0.778D-06-0.109D-06 0.158D-04-0.113D-04-0.467D-04 0.105D-03
 Coeff:     -0.105D-03-0.291D-03-0.186D-03 0.108D-02 0.123D-02-0.297D-02
 Coeff:     -0.159D-01-0.879D-04 0.503D-01-0.848D-02-0.600D-01-0.110D+00
 Coeff:      0.131D+00 0.101D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.27D-05 DE=-1.20D-10 OVMax= 1.66D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.40836178760     Delta-E=        0.000000000210 Rises=F Damp=F
 DIIS: error= 3.16D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.40836178781     IErMin=20 ErrMin= 3.16D-08
 ErrMax= 3.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.55D-12 BMatP= 1.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.832D-07-0.117D-04 0.714D-05 0.406D-04 0.208D-03 0.519D-03
 Coeff-Com:  0.597D-03-0.161D-02-0.129D-02 0.210D-02 0.455D-02-0.677D-02
 Coeff-Com: -0.169D-01 0.403D-02 0.250D-01 0.198D-01-0.614D-01-0.152D+00
 Coeff-Com:  0.996D-01 0.108D+01
 Coeff:      0.832D-07-0.117D-04 0.714D-05 0.406D-04 0.208D-03 0.519D-03
 Coeff:      0.597D-03-0.161D-02-0.129D-02 0.210D-02 0.455D-02-0.677D-02
 Coeff:     -0.169D-01 0.403D-02 0.250D-01 0.198D-01-0.614D-01-0.152D+00
 Coeff:      0.996D-01 0.108D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=9.90D-08 MaxDP=1.60D-05 DE= 2.10D-10 OVMax= 8.05D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.02D-08    CP:  1.00D+00
 E= -2747.40836178768     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.40836178781     IErMin=20 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-12 BMatP= 3.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-05 0.405D-05 0.217D-04 0.592D-04 0.154D-03 0.894D-04
 Coeff-Com: -0.398D-03-0.399D-03 0.467D-03 0.163D-02 0.546D-03-0.444D-02
 Coeff-Com: -0.705D-02 0.832D-02 0.146D-01 0.208D-02-0.624D-01-0.150D+00
 Coeff-Com:  0.280D+00 0.917D+00
 Coeff:     -0.558D-05 0.405D-05 0.217D-04 0.592D-04 0.154D-03 0.894D-04
 Coeff:     -0.398D-03-0.399D-03 0.467D-03 0.163D-02 0.546D-03-0.444D-02
 Coeff:     -0.705D-02 0.832D-02 0.146D-01 0.208D-02-0.624D-01-0.150D+00
 Coeff:      0.280D+00 0.917D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=4.78D-08 MaxDP=6.84D-06 DE=-8.09D-11 OVMax= 4.61D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  1.00D+00  1.22D+00
 E= -2747.40836178761     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.40836178781     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.80D-13 BMatP= 1.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-05-0.461D-05-0.499D-05-0.474D-05-0.656D-04 0.792D-04
 Coeff-Com:  0.431D-04-0.160D-03-0.198D-04 0.186D-02 0.158D-02-0.388D-02
 Coeff-Com: -0.241D-02 0.643D-03 0.173D-01 0.192D-01-0.826D-01-0.232D+00
 Coeff-Com:  0.283D+00 0.998D+00
 Coeff:     -0.289D-05-0.461D-05-0.499D-05-0.474D-05-0.656D-04 0.792D-04
 Coeff:      0.431D-04-0.160D-03-0.198D-04 0.186D-02 0.158D-02-0.388D-02
 Coeff:     -0.241D-02 0.643D-03 0.173D-01 0.192D-01-0.826D-01-0.232D+00
 Coeff:      0.283D+00 0.998D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.80D-08 MaxDP=4.92D-06 DE= 7.00D-11 OVMax= 4.75D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.54D-09    CP:  1.00D+00  1.34D+00  1.85D+00
 E= -2747.40836178767     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.40836178781     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-13 BMatP= 4.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-05 0.144D-05 0.181D-04 0.780D-04-0.712D-04-0.901D-04
 Coeff-Com:  0.678D-04 0.105D-03-0.585D-03-0.443D-03 0.194D-02-0.169D-03
 Coeff-Com: -0.183D-02-0.434D-02 0.768D-02 0.500D-01-0.364D-01-0.338D+00
 Coeff-Com: -0.931D-01 0.142D+01
 Coeff:     -0.166D-05 0.144D-05 0.181D-04 0.780D-04-0.712D-04-0.901D-04
 Coeff:      0.678D-04 0.105D-03-0.585D-03-0.443D-03 0.194D-02-0.169D-03
 Coeff:     -0.183D-02-0.434D-02 0.768D-02 0.500D-01-0.364D-01-0.338D+00
 Coeff:     -0.931D-01 0.142D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.88D-08 MaxDP=2.80D-06 DE=-5.64D-11 OVMax= 5.75D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.14D-09    CP:  1.00D+00  1.53D+00  2.25D+00  1.55D+00
 E= -2747.40836178772     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.40836178781     IErMin=20 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-13 BMatP= 2.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04 0.140D-04 0.154D-04-0.576D-04 0.262D-05 0.131D-03
 Coeff-Com: -0.708D-04-0.146D-02-0.911D-03 0.329D-02 0.119D-02-0.131D-02
 Coeff-Com: -0.116D-01-0.965D-02 0.611D-01 0.135D+00-0.218D+00-0.623D+00
 Coeff-Com:  0.118D+00 0.155D+01
 Coeff:      0.127D-04 0.140D-04 0.154D-04-0.576D-04 0.262D-05 0.131D-03
 Coeff:     -0.708D-04-0.146D-02-0.911D-03 0.329D-02 0.119D-02-0.131D-02
 Coeff:     -0.116D-01-0.965D-02 0.611D-01 0.135D+00-0.218D+00-0.623D+00
 Coeff:      0.118D+00 0.155D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=3.44D-08 MaxDP=4.04D-06 DE=-5.46D-11 OVMax= 7.31D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.85D-09    CP:  1.00D+00  1.61D+00  2.81D+00  1.96D+00  1.90D+00
 E= -2747.40836178762     Delta-E=        0.000000000096 Rises=F Damp=F
 DIIS: error= 9.47D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.40836178781     IErMin=20 ErrMin= 9.47D-09
 ErrMax= 9.47D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.78D-14 BMatP= 1.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.624D-05-0.343D-04 0.289D-04 0.425D-04-0.158D-04-0.571D-04
 Coeff-Com:  0.302D-05 0.125D-03-0.367D-03 0.231D-03 0.573D-03 0.274D-04
 Coeff-Com: -0.520D-02-0.116D-01 0.407D-01 0.124D+00-0.591D-01-0.721D+00
 Coeff-Com:  0.284D+00 0.135D+01
 Coeff:     -0.624D-05-0.343D-04 0.289D-04 0.425D-04-0.158D-04-0.571D-04
 Coeff:      0.302D-05 0.125D-03-0.367D-03 0.231D-03 0.573D-03 0.274D-04
 Coeff:     -0.520D-02-0.116D-01 0.407D-01 0.124D+00-0.591D-01-0.721D+00
 Coeff:      0.284D+00 0.135D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=2.48D-06 DE= 9.64D-11 OVMax= 6.03D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.51D-09    CP:  1.00D+00  1.68D+00  3.00D+00  2.16D+00  2.60D+00
                    CP:  1.87D+00
 E= -2747.40836178778     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 5.50D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.40836178781     IErMin=20 ErrMin= 5.50D-09
 ErrMax= 5.50D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.06D-14 BMatP= 6.78D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04 0.136D-04 0.148D-05-0.384D-04 0.126D-03 0.807D-03
 Coeff-Com:  0.357D-03-0.218D-02-0.287D-03 0.119D-02 0.680D-02 0.317D-02
 Coeff-Com: -0.432D-01-0.677D-01 0.193D+00 0.386D+00-0.364D+00-0.953D+00
 Coeff-Com:  0.562D+00 0.128D+01
 Coeff:     -0.247D-04 0.136D-04 0.148D-05-0.384D-04 0.126D-03 0.807D-03
 Coeff:      0.357D-03-0.218D-02-0.287D-03 0.119D-02 0.680D-02 0.317D-02
 Coeff:     -0.432D-01-0.677D-01 0.193D+00 0.386D+00-0.364D+00-0.953D+00
 Coeff:      0.562D+00 0.128D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.26D-06 DE=-1.55D-10 OVMax= 5.51D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.98D-09    CP:  1.00D+00  1.75D+00  3.00D+00  2.39D+00  3.00D+00
                    CP:  2.62D+00  2.03D+00
 E= -2747.40836178767     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 1.62D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -2747.40836178781     IErMin=20 ErrMin= 1.62D-09
 ErrMax= 1.62D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.07D-15 BMatP= 3.06D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.30D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.30D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.70D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.12D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.73D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.138D-04-0.887D-05 0.501D-04-0.304D-04-0.446D-04 0.257D-03
 Coeff-Com:  0.100D-02-0.922D-04-0.247D-01-0.729D-02 0.161D+00-0.528D-01
 Coeff-Com: -0.311D+00 0.140D-01 0.122D+01
 Coeff:     -0.138D-04-0.887D-05 0.501D-04-0.304D-04-0.446D-04 0.257D-03
 Coeff:      0.100D-02-0.922D-04-0.247D-01-0.729D-02 0.161D+00-0.528D-01
 Coeff:     -0.311D+00 0.140D-01 0.122D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.308 Goal=   None    Shift=    0.000
 RMSDP=7.33D-09 MaxDP=9.39D-07 DE= 1.06D-10 OVMax= 1.75D-07

 Error on total polarization charges =  0.01361
 SCF Done:  E(UBHandHLYP) =  -2747.40836179     A.U. after   28 cycles
            NFock= 28  Conv=0.73D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739313964820D+03 PE=-9.684093357764D+03 EE= 2.608908409123D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:00:10 2021, MaxMem=  4294967296 cpu:      3984.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.22255870D+03


 **** Warning!!: The largest beta MO coefficient is  0.22037104D+03

 Leave Link  801 at Mon Jul 26 17:00:10 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:00:12 2021, MaxMem=  4294967296 cpu:        26.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:00:12 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:04:42 2021, MaxMem=  4294967296 cpu:      4243.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 2.13D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.64D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.11D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-03 5.00D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-05 4.67D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-07 4.91D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.39D-09 4.94D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-11 4.23D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-13 2.94D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.94D-15 7.88D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.75D-14 2.01D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 7.54D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      159.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:22:33 2021, MaxMem=  4294967296 cpu:     17117.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Mon Jul 26 17:22:43 2021, MaxMem=  4294967296 cpu:       146.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:22:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:26:22 2021, MaxMem=  4294967296 cpu:      3416.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.87679145D+00-1.40837637D+00-8.87089607D-01
 Polarizability= 1.84634408D+02-1.50969925D+00 1.55386280D+02
                -8.12893714D+00 3.27657395D+00 1.37092922D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.004935586   -0.036922720    0.010680802
      2        6           0.029414112    0.049767069   -0.056962137
      3        6          -0.034130591   -0.020280705    0.034091655
      4        1           0.001253034    0.002036748    0.001015730
      5        1           0.002317298   -0.003042638    0.000792918
      6        1          -0.000313293    0.001441272   -0.001478715
      7        7          -0.003541814   -0.002457526    0.015759499
      8        1           0.015690989    0.007375593   -0.011578103
      9        1          -0.002971617    0.001702406    0.002067335
     10        1           0.002119217    0.000524932   -0.001197717
     11        8          -0.001332804    0.005221082   -0.004444612
     12        1          -0.000553398   -0.001326368    0.001019410
     13        8          -0.008276569   -0.002188584    0.006091255
     14        1           0.002657506    0.010156643    0.003899814
     15        6           0.006782461   -0.044173791   -0.018851704
     16        8           0.008825564   -0.006094111    0.005878166
     17        1          -0.002759730    0.001955933    0.000944592
     18        1          -0.002836394    0.002779873    0.000708933
     19        1          -0.000586154    0.001680050    0.003381487
     20        6           0.019982644   -0.054606168   -0.012902195
     21        1           0.004468718   -0.000344177    0.000977827
     22        7           0.011253897   -0.012053355   -0.019795900
     23        6          -0.041628578    0.049414049    0.034964815
     24        1          -0.000091953    0.000267378   -0.001875539
     25        8          -0.002104349    0.008090878    0.006822090
     26        1           0.009479721    0.033970317    0.001986077
     27       29          -0.006522742    0.002991486   -0.004051202
     28       17          -0.001659591    0.004114434    0.002055419
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056962137 RMS     0.017423141
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 17:26:23 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.054493756 RMS     0.009481412
 Search for a local minimum.
 Step number   4 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .94814D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.86D-02 DEPred=-8.17D-02 R= 9.63D-01
 TightC=F SS=  1.41D+00  RLast= 1.33D+00 DXNew= 8.4853D-01 3.9991D+00
 Trust test= 9.63D-01 RLast= 1.33D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00256  -0.00212  -0.00111   0.00103   0.00247
     Eigenvalues ---    0.00496   0.00531   0.00635   0.00844   0.00891
     Eigenvalues ---    0.01321   0.01415   0.01719   0.02260   0.03587
     Eigenvalues ---    0.03630   0.03858   0.04136   0.04569   0.04644
     Eigenvalues ---    0.04801   0.04908   0.04947   0.05254   0.05698
     Eigenvalues ---    0.05784   0.06105   0.06391   0.06442   0.07093
     Eigenvalues ---    0.07302   0.07815   0.08266   0.08534   0.09388
     Eigenvalues ---    0.09562   0.10401   0.10740   0.11512   0.11674
     Eigenvalues ---    0.12698   0.12862   0.14046   0.15325   0.16274
     Eigenvalues ---    0.16996   0.17642   0.17671   0.20854   0.21936
     Eigenvalues ---    0.22463   0.23628   0.24976   0.26359   0.29248
     Eigenvalues ---    0.30667   0.31941   0.33433   0.34479   0.34889
     Eigenvalues ---    0.35643   0.35805   0.36296   0.36524   0.37198
     Eigenvalues ---    0.40705   0.40896   0.46246   0.46697   0.47861
     Eigenvalues ---    0.47905   0.49394   0.51144   0.56209   0.56249
     Eigenvalues ---    0.75052   0.85263   1.52663
 Eigenvalue     1 is  -2.56D-03 should be greater than     0.000000 Eigenvector:
                          D42       D39       D36       D43       D40
   1                   -0.36250  -0.35241  -0.34551  -0.34539  -0.33531
                          D37       D41       D38       D35       D58
   1                   -0.32840  -0.27978  -0.26970  -0.26279   0.08966
 Eigenvalue     2 is  -2.12D-03 should be greater than     0.000000 Eigenvector:
                          D48       D45       D49       D46       D16
   1                   -0.33060  -0.32083  -0.27922  -0.26945  -0.24218
                          D13       D47       D44       D15       D12
   1                   -0.24115  -0.22828  -0.21851  -0.21242  -0.21139
 Eigenvalue     3 is  -1.11D-03 should be greater than     0.000000 Eigenvector:
                          D13       D16       D12       D11       D15
   1                    0.32219   0.30547   0.29043   0.28187   0.27371
                          D48       D14       D45       D49       D46
   1                   -0.26579   0.26515  -0.25787  -0.22431  -0.21638
 RFO step:  Lambda=-4.05464981D-02 EMin=-2.55942086D-03
 Quartic linear search produced a step of  1.18634.
 Iteration  1 RMS(Cart)=  0.12166115 RMS(Int)=  0.09409769
 Iteration  2 RMS(Cart)=  0.10153816 RMS(Int)=  0.02938103
 Iteration  3 RMS(Cart)=  0.02971465 RMS(Int)=  0.01953415
 Iteration  4 RMS(Cart)=  0.00131568 RMS(Int)=  0.01952527
 Iteration  5 RMS(Cart)=  0.00002316 RMS(Int)=  0.01952526
 Iteration  6 RMS(Cart)=  0.00000234 RMS(Int)=  0.01952526
 Iteration  7 RMS(Cart)=  0.00000009 RMS(Int)=  0.01952526
 ITry= 1 IFail=0 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.78458   0.00914  -0.03952   0.05042   0.02435   2.80893
    R2        2.47718  -0.00065  -0.00218  -0.01718  -0.01936   2.45782
    R3        2.33196  -0.00610  -0.00484  -0.01510  -0.02386   2.30810
    R4        2.93174  -0.00085  -0.07057  -0.03382  -0.06323   2.86851
    R5        2.77203   0.00289   0.00070  -0.00946   0.00332   2.77535
    R6        2.09672   0.00748  -0.09096   0.02156  -0.03287   2.06385
    R7        2.04270   0.00113  -0.02446   0.00856  -0.01589   2.02680
    R8        2.05461  -0.00106   0.00572  -0.00427   0.00145   2.05606
    R9        2.05099  -0.00005   0.00536  -0.00109   0.00427   2.05526
   R10        3.18260   0.01776   0.58438  -0.00521   0.52701   3.70961
   R11        1.91461   0.00006   0.00215   0.00022   0.00237   1.91698
   R12        1.90913  -0.00041  -0.00065  -0.00150  -0.00215   1.90697
   R13        3.83644  -0.00044  -0.00241  -0.01206  -0.01347   3.82296
   R14        1.81199   0.00099  -0.00110   0.00228   0.00119   1.81318
   R15        3.85638   0.00562  -0.03393   0.08836   0.03748   3.89386
   R16        2.01193   0.01094   0.02007   0.00395   0.02402   2.03595
   R17        2.05102  -0.00058  -0.00092   0.00093   0.00001   2.05103
   R18        2.05572  -0.00069  -0.00154   0.00324   0.00170   2.05743
   R19        2.91758  -0.00447  -0.03430   0.00521  -0.02909   2.88850
   R20        2.30410  -0.00740  -0.00429  -0.00962  -0.01391   2.29019
   R21        1.90808   0.00016  -0.00045   0.00026  -0.00019   1.90789
   R22        2.82158   0.01450  -0.02269   0.04379   0.02111   2.84268
   R23        2.49227  -0.00348  -0.00128  -0.01662  -0.01790   2.47437
   R24        1.91729  -0.00139  -0.00169  -0.00075  -0.00244   1.91485
   R25        2.79838   0.01445  -0.03466  -0.01288  -0.04754   2.75084
   R26        3.80441   0.00911   0.00731   0.01430   0.02161   3.82602
   R27        2.06365   0.02223  -0.01153   0.01060  -0.00093   2.06272
   R28        1.81122   0.00061   0.00067   0.00096   0.00163   1.81285
   R29        4.29032   0.00345   0.00123   0.00649   0.00772   4.29803
    A1        2.10686   0.00153   0.01776   0.02010   0.02402   2.13088
    A2        2.12116  -0.00485  -0.01129  -0.05538  -0.04118   2.07998
    A3        2.05366   0.00325  -0.00780   0.03440   0.01370   2.06736
    A4        2.25989   0.00371   0.20539  -0.03619   0.06040   2.32029
    A5        1.86433   0.00310   0.01508   0.05287   0.02384   1.88817
    A6        1.29296   0.00634   0.09726   0.07749   0.15750   1.45046
    A7        2.04897   0.00094   0.07195   0.05949   0.02098   2.06995
    A8        1.71403  -0.00074  -0.05249   0.04443  -0.03546   1.67857
    A9        1.94584   0.00022  -0.05196  -0.01684  -0.07969   1.86616
   A10        1.96868  -0.00257   0.06503  -0.01306   0.05635   2.02504
   A11        1.91694   0.00059  -0.00031   0.01132   0.01316   1.93010
   A12        1.88613   0.00106   0.01739   0.00749   0.03028   1.91641
   A13        1.88772  -0.00006  -0.00073  -0.00308  -0.00259   1.88513
   A14        1.32217  -0.00080   0.02013  -0.02209   0.01322   1.33540
   A15        1.85463   0.00086  -0.02985   0.01591  -0.01713   1.83750
   A16        2.50985  -0.00426  -0.01977  -0.00337  -0.02686   2.48299
   A17        1.85685   0.00312   0.03540  -0.00679   0.02433   1.88119
   A18        1.92321   0.00114   0.01223   0.01806   0.02282   1.94603
   A19        1.92738   0.00085  -0.00056  -0.00086  -0.00599   1.92139
   A20        1.94406  -0.00321  -0.03297  -0.04409  -0.05377   1.89029
   A21        1.85420  -0.00095   0.00010  -0.00316  -0.00074   1.85346
   A22        1.80364  -0.00047  -0.01701   0.03066   0.01517   1.81881
   A23        2.00438   0.00268   0.03899   0.00487   0.02746   2.03184
   A24        1.96752   0.00114   0.00256   0.01685   0.01941   1.98693
   A25        1.99280   0.00262   0.00198  -0.00374  -0.00528   1.98751
   A26        1.93383  -0.00162   0.00139  -0.02695  -0.02558   1.90825
   A27        1.92218  -0.00181  -0.00199  -0.01698  -0.01916   1.90303
   A28        1.91408   0.00258  -0.00925   0.02011   0.01073   1.92481
   A29        1.81279   0.00298  -0.01006   0.01764   0.00744   1.82023
   A30        1.91080  -0.00229  -0.00407  -0.00006  -0.00421   1.90658
   A31        1.96837   0.00003   0.02418   0.00469   0.02869   1.99706
   A32        2.12716   0.01377  -0.03737  -0.02106  -0.05911   2.06805
   A33        2.07495  -0.00864   0.01202   0.01368   0.02490   2.09985
   A34        2.08096  -0.00521   0.02522   0.00675   0.03124   2.11220
   A35        1.84916   0.00623   0.00326   0.00280   0.00601   1.85517
   A36        1.89109  -0.01088  -0.00828   0.02797   0.02003   1.91112
   A37        1.97058  -0.01507   0.02740  -0.00441   0.02319   1.99377
   A38        1.96782  -0.01312   0.00761  -0.00929  -0.00233   1.96549
   A39        1.90276  -0.00959  -0.00833   0.00097  -0.00787   1.89489
   A40        1.88402   0.04057  -0.02007  -0.01772  -0.03796   1.84606
   A41        2.31101  -0.02772   0.10242  -0.20398  -0.14482   2.16618
   A42        2.10197  -0.02409  -0.03196   0.15785   0.05958   2.16156
   A43        1.64974  -0.00940   0.08875  -0.00356   0.10533   1.75507
   A44        1.85773   0.05449   0.02378   0.07682   0.03565   1.89338
   A45        1.28096   0.01646   0.07796   0.18073   0.27166   1.55262
   A46        1.64025   0.01350   0.15017  -0.05274   0.07834   1.71858
   A47        1.98402  -0.00294  -0.00348  -0.00489  -0.00837   1.97566
   A48        1.38873   0.00108   0.00461   0.01402   0.01133   1.40006
   A49        1.73421  -0.00171   0.01360  -0.03870  -0.02179   1.71243
   A50        1.59898  -0.00342  -0.01748  -0.02680  -0.04019   1.55878
   A51        2.89227  -0.00113   0.10170  -0.08378   0.01530   2.90758
   A52        1.58115   0.00367  -0.01334   0.05523   0.04277   1.62393
   A53        2.98771  -0.00235  -0.01287  -0.01279  -0.02886   2.95884
   A54        3.24222  -0.00152  -0.02092  -0.00284  -0.02679   3.21543
    D1       -0.81506   0.01477   0.40779   0.11013   0.53540  -0.27966
    D2        2.83838  -0.00215  -0.01091  -0.07779  -0.08628   2.75210
    D3       -1.80510  -0.00198  -0.04649  -0.02197  -0.08080  -1.88590
    D4        2.26631   0.01351   0.37224   0.09353   0.48712   2.75343
    D5       -0.36344  -0.00341  -0.04647  -0.09438  -0.13456  -0.49800
    D6        1.27627  -0.00324  -0.08204  -0.03856  -0.12908   1.14718
    D7       -0.16062  -0.00185  -0.04950  -0.00633  -0.05409  -0.21472
    D8        3.03892  -0.00037  -0.01521   0.01265  -0.00429   3.03463
    D9        0.06453   0.00183   0.01419   0.05220   0.06926   0.13378
   D10       -3.13552   0.00056  -0.01989   0.03574   0.02318  -3.11235
   D11       -1.45856  -0.01220  -0.31184  -0.17129  -0.50120  -1.95976
   D12        2.69875  -0.01189  -0.34471  -0.15916  -0.51969   2.17906
   D13        0.63356  -0.01174  -0.34776  -0.17847  -0.54509   0.08847
   D14        1.12671   0.00680   0.12797   0.02748   0.17402   1.30073
   D15       -0.99916   0.00712   0.09511   0.03961   0.15552  -0.84364
   D16       -3.06436   0.00727   0.09206   0.02031   0.13013  -2.93423
   D17       -1.51861   0.00456   0.08018   0.05969   0.11902  -1.39959
   D18        2.72148   0.00452   0.07303   0.05313   0.10967   2.83116
   D19        0.47252   0.00281   0.04742   0.08232   0.11918   0.59170
   D20        2.06281  -0.01082  -0.35864  -0.06918  -0.41233   1.65048
   D21        0.01972  -0.01086  -0.36578  -0.07574  -0.42168  -0.40196
   D22       -2.22924  -0.01258  -0.39139  -0.04655  -0.41218  -2.64142
   D23       -2.84095  -0.00209  -0.00934  -0.03749  -0.03775  -2.87870
   D24        1.39914  -0.00213  -0.01648  -0.04405  -0.04709   1.35205
   D25       -0.84982  -0.00385  -0.04209  -0.01486  -0.03759  -0.88741
   D26       -0.36675  -0.00077  -0.02951  -0.03450  -0.06161  -0.42836
   D27        2.52245  -0.00182   0.07227  -0.11677  -0.04429   2.47816
   D28        1.69770  -0.00125  -0.04162  -0.01687  -0.05235   1.64536
   D29       -1.69629  -0.00229   0.06016  -0.09914  -0.03503  -1.73132
   D30       -2.57410  -0.00140  -0.03316   0.00079  -0.02947  -2.60357
   D31        0.31510  -0.00244   0.06862  -0.08147  -0.01215   0.30295
   D32        0.17598  -0.00012   0.01380  -0.00514   0.00271   0.17869
   D33       -3.06624   0.00141   0.03472  -0.00231   0.02949  -3.03675
   D34       -1.34216   0.00214  -0.00909   0.06439   0.05580  -1.28636
   D35       -1.34360  -0.01607  -0.19584   0.11291  -0.06959  -1.41318
   D36        1.60401   0.01024   0.18531   0.36328   0.53883   2.14284
   D37       -0.09434   0.00384  -0.04286   0.40265   0.35607   0.26173
   D38        2.81436  -0.01424  -0.18897   0.13351  -0.04204   2.77232
   D39       -0.52121   0.01206   0.19218   0.38388   0.56637   0.04516
   D40       -2.21957   0.00567  -0.03600   0.42325   0.38362  -1.83595
   D41        0.80544  -0.01650  -0.18824   0.10904  -0.06580   0.73964
   D42       -2.53014   0.00981   0.19291   0.35941   0.54261  -1.98753
   D43        2.05469   0.00342  -0.03526   0.39878   0.35986   2.41455
   D44        2.56612   0.01124   0.33793   0.00333   0.32126   2.88738
   D45       -0.40130  -0.00700   0.01285  -0.23324  -0.21327  -0.61457
   D46        1.15700  -0.00389   0.19427  -0.25968  -0.05101   1.10599
   D47       -0.55919   0.01653   0.36113   0.04888   0.38900  -0.17019
   D48        2.75657  -0.00171   0.03606  -0.18770  -0.14553   2.61104
   D49       -1.96832   0.00141   0.21748  -0.21413   0.01673  -1.95158
   D50        3.05042   0.00180  -0.01782   0.05992   0.04352   3.09395
   D51       -0.10696  -0.00313  -0.04022   0.01542  -0.02623  -0.13319
   D52       -0.18757  -0.00027  -0.24696  -0.11442  -0.37596  -0.56353
   D53        2.80508   0.01361   0.07164   0.04546   0.13218   2.93725
   D54        1.51617  -0.00672  -0.05268  -0.12685  -0.18011   1.33606
   D55        1.85336  -0.00722  -0.24375  -0.09853  -0.35690   1.49647
   D56       -1.43717   0.00666   0.07485   0.06134   0.15123  -1.28594
   D57       -2.72608  -0.01368  -0.04946  -0.11096  -0.16105  -2.88713
   D58       -2.32701   0.00010  -0.26311  -0.11511  -0.39267  -2.71968
   D59        0.66564   0.01398   0.05550   0.04476   0.11546   0.78110
   D60       -0.62327  -0.00636  -0.06882  -0.12754  -0.19682  -0.82009
   D61        2.10222  -0.00613  -0.05708   0.06583   0.00801   2.11023
   D62       -0.79303  -0.00503  -0.15495   0.14612  -0.00782  -0.80085
   D63        0.05209   0.00157  -0.07225   0.06440  -0.00852   0.04357
   D64       -2.84316   0.00267  -0.17013   0.14469  -0.02435  -2.86751
   D65       -2.09102  -0.00171  -0.06372   0.08611   0.02116  -2.06986
   D66        1.29692  -0.00061  -0.16160   0.16640   0.00533   1.30225
         Item               Value     Threshold  Converged?
 Maximum Force            0.054494     0.000450     NO 
 RMS     Force            0.009481     0.000300     NO 
 Maximum Displacement     1.050463     0.001800     NO 
 RMS     Displacement     0.231754     0.001200     NO 
 Predicted change in Energy=-1.059365D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:26:23 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.238285   -1.101842   -0.565087
      2          6           0       -2.854528    0.033960    0.169523
      3          6           0       -4.291790    0.482167    0.363341
      4          1           0       -4.402157    1.411866   -0.159936
      5          1           0       -4.620922    0.597923    1.393905
      6          1           0       -4.979125   -0.235841   -0.078143
      7          7           0       -1.795883    0.724310    0.917606
      8          1           0       -2.693710    0.559898   -0.774036
      9          1           0       -1.573257    0.239101    1.780194
     10          1           0       -2.105712    1.646615    1.185368
     11          8           0       -2.933156   -2.128211   -0.959216
     12          1           0       -3.812260   -2.171233   -0.577176
     13          8           0       -1.068870   -1.024156   -0.908934
     14          1           0        4.568287    0.745924   -0.038376
     15          6           0        4.090067    0.035032   -0.691585
     16          8           0        0.935576   -0.768219    1.149810
     17          1           0        1.804237    0.860496   -1.940290
     18          1           0        4.185733    0.370459   -1.719369
     19          1           0        4.643220   -0.902261   -0.662171
     20          6           0        2.079163   -0.939080    0.786829
     21          1           0        1.303027   -0.675111   -1.836327
     22          7           0        1.526770    0.144765   -1.284506
     23          6           0        2.608195   -0.094353   -0.339861
     24          1           0        3.726790   -1.861316    1.029951
     25          8           0        2.858269   -1.773711    1.427808
     26          1           0        2.473266    0.789665    0.286058
     27         29           0       -0.087849    0.626801   -0.162090
     28         17           0        0.704082    2.707952    0.301208
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.486423   0.000000
     3  C    2.754622   1.517951   0.000000
     4  H    3.341439   2.098171   1.072539   0.000000
     5  H    3.521904   2.222007   1.088022   1.767706   0.000000
     6  H    2.915351   2.155931   1.087599   1.747719   1.729276
     7  N    2.393518   1.468653   2.568150   2.902842   2.867697
     8  H    1.735641   1.092142   1.963040   2.005432   2.900959
     9  H    2.782217   2.068333   3.075220   3.625211   3.092934
    10  H    3.261240   2.047761   2.609714   2.671818   2.733043
    11  O    1.300622   2.440331   3.226316   3.915221   3.977127
    12  H    1.902929   2.517475   2.855705   3.655224   3.493898
    13  O    1.221392   2.339071   3.778214   4.195951   4.533353
    14  H    7.072560   7.459779   8.873100   8.995950   9.301339
    15  C    6.430904   6.997779   8.459806   8.619524   8.974824
    16  O    3.622923   3.996167   5.432068   5.912664   5.727181
    17  H    4.699355   5.180595   6.527740   6.480200   7.243512
    18  H    6.690893   7.297015   8.730324   8.790234   9.343522
    19  H    6.885084   7.601609   9.099600   9.350201   9.607411
    20  C    4.527088   5.066476   6.541278   6.959225   6.900874
    21  H    3.786693   4.670276   6.122075   6.301974   6.866454
    22  N    4.030786   4.617602   6.056804   6.166229   6.721113
    23  C    4.955213   5.487921   6.959645   7.172594   7.466279
    24  H    6.221179   6.902620   8.380567   8.843604   8.710030
    25  O    5.513429   6.122664   7.572676   8.085952   7.846280
    26  H    5.147909   5.382385   6.772482   6.917910   7.182729
    27  Cu   2.788367   2.848849   4.239117   4.385154   4.792776
    28  Cl   4.891065   4.453232   5.469617   5.288304   5.831113
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.470797   0.000000
     8  H    2.518052   1.922180   0.000000
     9  H    3.908826   1.014420   2.807564   0.000000
    10  H    3.660137   1.009127   2.316455   1.618154   0.000000
    11  O    2.922899   3.598989   2.705098   3.867539   4.419640
    12  H    2.314379   3.832012   2.957867   4.047226   4.538152
    13  O    4.074524   2.630956   2.273220   3.013576   3.548826
    14  H    9.597839   6.435606   7.301535   6.425156   6.844783
    15  C    9.093950   6.140766   6.804551   6.182603   6.671419
    16  O    6.064238   3.121286   4.317036   2.776026   3.883571
    17  H    7.119237   4.598584   4.656397   5.063161   5.067092
    18  H    9.330372   6.546646   6.946674   6.740190   7.046159
    19  H    9.663060   6.826673   7.482043   6.775872   7.447030
    20  C    7.145778   4.218998   5.240567   3.964222   4.935365
    21  H    6.538318   4.375587   4.315972   4.710416   5.112784
    22  N    6.627732   4.028050   4.271459   4.360212   4.642279
    23  C    7.593150   4.652669   5.359734   4.700039   5.251496
    24  H    8.925413   6.099016   7.095031   5.750228   6.807923
    25  O    8.127587   5.306745   6.412357   4.879960   6.033118
    26  H    7.531430   4.316104   5.279606   4.348553   4.744487
    27  Cu   4.967471   2.023024   2.677586   2.475725   2.632002
    28  Cl   6.411603   3.250324   4.161163   3.669999   3.130992
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959493   0.000000
    13  O    2.167263   2.991995   0.000000
    14  H    8.085806   8.890089   5.972320   0.000000
    15  C    7.353701   8.205331   5.271030   1.077379   0.000000
    16  O    4.611362   5.243365   2.884743   4.111083   3.739888
    17  H    5.686631   6.526446   3.587527   3.357139   2.732339
    18  H    7.582861   8.469515   5.496600   1.764387   1.085358
    19  H    7.680669   8.550594   5.718717   1.763874   1.088743
    20  C    5.439306   6.171513   3.576725   3.117041   2.679242
    21  H    4.563559   5.476312   2.570561   3.989223   3.095534
    22  N    5.016291   5.862542   2.871372   3.341416   2.633266
    23  C    5.935213   6.752184   3.835256   2.153816   1.528527
    24  H    6.955782   7.714673   5.240083   2.940603   2.586850
    25  O    6.274087   6.976671   4.630834   3.379707   3.046425
    26  H    6.268502   7.001423   4.155079   2.120444   2.034528
    27  Cu   4.039960   4.676807   2.060543   4.659303   4.252710
    28  Cl   6.181152   6.706366   4.305396   4.347063   4.426629
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.599445   0.000000
    18  H    4.482443   2.441407   0.000000
    19  H    4.128906   3.577811   1.716618   0.000000
    20  C    1.211915   3.278908   3.526125   2.945394   0.000000
    21  H    3.010101   1.618675   3.068696   3.547835   2.748275
    22  N    2.666261   1.009610   2.703725   3.346016   2.402142
    23  C    2.338989   2.029645   2.146560   2.213126   1.504283
    24  H    3.000017   4.463945   3.570744   2.150095   1.903761
    25  O    2.187474   4.403875   4.032909   2.883312   1.309378
    26  H    2.353202   2.325778   2.670209   2.910404   1.842457
    27  Cu   2.171305   2.607029   4.555693   4.997112   2.836965
    28  Cl   3.585733   3.106083   4.654944   5.429415   3.927788
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.013294   0.000000
    23  C    2.068854   1.455683   0.000000
    24  H    3.936656   3.771095   2.499960   0.000000
    25  O    3.778926   3.579118   2.451007   0.959320   0.000000
    26  H    2.831881   1.943817   1.091544   3.025293   2.832440
    27  Cu   2.536254   2.024641   2.796484   4.707777   4.119447
    28  Cl   4.046345   3.124298   3.448120   5.526848   5.098535
                   26         27         28
    26  H    0.000000
    27  Cu   2.605125   0.000000
    28  Cl   2.609611   2.274421   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.26D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.296994   -1.177678   -0.416328
      2          6           0       -2.856036    0.034446    0.237645
      3          6           0       -4.271974    0.548383    0.425165
      4          1           0       -4.362768    1.436974   -0.168554
      5          1           0       -4.572182    0.757460    1.449837
      6          1           0       -4.993975   -0.177055    0.057297
      7          7           0       -1.756668    0.743234    0.905441
      8          1           0       -2.699832    0.477618   -0.748242
      9          1           0       -1.530301    0.320319    1.799280
     10          1           0       -2.028081    1.694504    1.104836
     11          8           0       -3.036004   -2.206267   -0.712111
     12          1           0       -3.906676   -2.186948   -0.309390
     13          8           0       -1.134158   -1.169945   -0.789894
     14          1           0        4.579785    0.458377   -0.183246
     15          6           0        4.061895   -0.284360   -0.767093
     16          8           0        0.926583   -0.824073    1.198940
     17          1           0        1.776609    0.521563   -2.029484
     18          1           0        4.144434   -0.035301   -1.820260
     19          1           0        4.583011   -1.235772   -0.674267
     20          6           0        2.054601   -1.064522    0.826788
     21          1           0        1.225481   -0.981777   -1.792130
     22          7           0        1.490443   -0.129309   -1.312695
     23          6           0        2.585286   -0.331655   -0.374939
     24          1           0        3.674860   -2.023597    1.108287
     25          8           0        2.819634   -1.873277    1.516070
     26          1           0        2.495871    0.603584    0.180760
     27         29           0       -0.079319    0.498498   -0.198748
     28         17           0        0.794618    2.579821    0.079311
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7965421      0.3481318      0.2853115
 Leave Link  202 at Mon Jul 26 17:26:23 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1581.6399226956 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2126
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.38D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     116
 GePol: Fraction of low-weight points (<1% of avg)   =       5.46%
 GePol: Cavity surface area                          =    288.641 Ang**2
 GePol: Cavity volume                                =    301.029 Ang**3
 Leave Link  301 at Mon Jul 26 17:26:23 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.88D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  6.07D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:26:25 2021, MaxMem=  4294967296 cpu:        27.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:26:25 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999862    0.009257    0.004570   -0.013016 Ang=   1.90 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.98203548389    
 Leave Link  401 at Mon Jul 26 17:26:30 2021, MaxMem=  4294967296 cpu:        65.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13559628.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2126.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.62D-15 for   1770   1299.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2126.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.95D-13 for   1592   1563.
 E= -2747.33177958658    
 DIIS: error= 4.27D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.33177958658     IErMin= 1 ErrMin= 4.27D-02
 ErrMax= 4.27D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D+00 BMatP= 1.56D+00
 IDIUse=3 WtCom= 5.73D-01 WtEn= 4.27D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.87D-02 MaxDP=1.14D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.66D-02    CP:  1.48D+00
 E= -2745.65492978530     Delta-E=        1.676849801277 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.54D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.33177958658     IErMin= 1 ErrMin= 4.27D-02
 ErrMax= 6.54D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D+01 BMatP= 1.56D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.911D+00 0.887D-01
 Coeff:      0.911D+00 0.887D-01
 Gap=     0.196 Goal=   None    Shift=    0.000
 Gap=     0.433 Goal=   None    Shift=    0.000
 RMSDP=1.40D-01 MaxDP=1.82D+01 DE= 1.68D+00 OVMax= 4.53D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.26D-02    CP:  1.16D+00  1.03D-01
 E= -2747.45988170418     Delta-E=       -1.804951918879 Rises=F Damp=F
 DIIS: error= 1.35D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.45988170418     IErMin= 3 ErrMin= 1.35D-02
 ErrMax= 1.35D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.62D-01 BMatP= 1.56D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-01 0.124D+00 0.832D+00
 Coeff:      0.442D-01 0.124D+00 0.832D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.39D-02 MaxDP=1.96D+00 DE=-1.80D+00 OVMax= 4.56D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.38D-03    CP:  1.06D+00  1.56D-01  7.12D-01
 E= -2747.50742309222     Delta-E=       -0.047541388038 Rises=F Damp=F
 DIIS: error= 2.39D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.50742309222     IErMin= 4 ErrMin= 2.39D-03
 ErrMax= 2.39D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-02 BMatP= 4.62D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.700D-02 0.942D-02 0.154D+00 0.844D+00
 Coeff:     -0.700D-02 0.942D-02 0.154D+00 0.844D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.23D-03 MaxDP=2.20D-01 DE=-4.75D-02 OVMax= 1.30D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.54D-03    CP:  1.04D+00  1.47D-01  6.96D-01  1.01D+00
 E= -2747.50916689386     Delta-E=       -0.001743801635 Rises=F Damp=F
 DIIS: error= 6.53D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.50916689386     IErMin= 5 ErrMin= 6.53D-04
 ErrMax= 6.53D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-03 BMatP= 1.34D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.369D-02-0.407D-02 0.346D-01 0.326D+00 0.648D+00
 Coeff:     -0.369D-02-0.407D-02 0.346D-01 0.326D+00 0.648D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.29D-01 DE=-1.74D-03 OVMax= 5.53D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.70D-04    CP:  1.05D+00  1.48D-01  7.08D-01  1.01D+00  8.73D-01
 E= -2747.50975198228     Delta-E=       -0.000585088424 Rises=F Damp=F
 DIIS: error= 3.70D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.50975198228     IErMin= 6 ErrMin= 3.70D-04
 ErrMax= 3.70D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.55D-04 BMatP= 2.82D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-02-0.184D-02 0.154D-01 0.852D-02 0.175D+00 0.804D+00
 Coeff:     -0.127D-02-0.184D-02 0.154D-01 0.852D-02 0.175D+00 0.804D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.46D-04 MaxDP=1.20D-01 DE=-5.85D-04 OVMax= 2.40D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.23D-04    CP:  1.06D+00  1.45D-01  7.24D-01  9.62D-01  8.42D-01
                    CP:  1.23D+00
 E= -2747.50984098492     Delta-E=       -0.000089002639 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.50984098492     IErMin= 7 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.64D-05 BMatP= 4.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.950D-04-0.286D-03 0.242D-02-0.591D-01-0.536D-01 0.324D+00
 Coeff-Com:  0.786D+00
 Coeff:     -0.950D-04-0.286D-03 0.242D-02-0.591D-01-0.536D-01 0.324D+00
 Coeff:      0.786D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=2.78D-04 MaxDP=4.96D-02 DE=-8.90D-05 OVMax= 2.37D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.90D-05    CP:  1.06D+00  1.44D-01  7.30D-01  9.45D-01  8.58D-01
                    CP:  1.34D+00  1.31D+00
 E= -2747.50986832746     Delta-E=       -0.000027342537 Rises=F Damp=F
 DIIS: error= 5.83D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.50986832746     IErMin= 8 ErrMin= 5.83D-05
 ErrMax= 5.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-05 BMatP= 6.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-03 0.122D-03-0.148D-02-0.147D-01-0.399D-01-0.618D-01
 Coeff-Com:  0.253D+00 0.865D+00
 Coeff:      0.164D-03 0.122D-03-0.148D-02-0.147D-01-0.399D-01-0.618D-01
 Coeff:      0.253D+00 0.865D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.73D-05 MaxDP=1.10D-02 DE=-2.73D-05 OVMax= 1.36D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.84D-05    CP:  1.06D+00  1.44D-01  7.30D-01  9.38D-01  8.67D-01
                    CP:  1.36D+00  1.48D+00  1.39D+00
 E= -2747.50987651345     Delta-E=       -0.000008185995 Rises=F Damp=F
 DIIS: error= 4.99D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.50987651345     IErMin= 9 ErrMin= 4.99D-05
 ErrMax= 4.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-06 BMatP= 1.08D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.909D-04 0.100D-03-0.399D-03 0.427D-02-0.635D-02-0.897D-01
 Coeff-Com: -0.330D-01 0.339D+00 0.785D+00
 Coeff:      0.909D-04 0.100D-03-0.399D-03 0.427D-02-0.635D-02-0.897D-01
 Coeff:     -0.330D-01 0.339D+00 0.785D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.23D-05 MaxDP=8.56D-03 DE=-8.19D-06 OVMax= 1.12D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.06D+00  1.44D-01  7.31D-01  9.33D-01  8.69D-01
                    CP:  1.35D+00  1.56D+00  1.63D+00  1.46D+00
 E= -2747.50988039799     Delta-E=       -0.000003884539 Rises=F Damp=F
 DIIS: error= 4.44D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.50988039799     IErMin=10 ErrMin= 4.44D-05
 ErrMax= 4.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-06 BMatP= 4.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-04-0.259D-04 0.107D-02 0.371D-02 0.114D-01 0.110D-01
 Coeff-Com: -0.917D-01-0.292D+00 0.561D-01 0.130D+01
 Coeff:     -0.384D-04-0.259D-04 0.107D-02 0.371D-02 0.114D-01 0.110D-01
 Coeff:     -0.917D-01-0.292D+00 0.561D-01 0.130D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.75D-05 MaxDP=8.32D-03 DE=-3.88D-06 OVMax= 1.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.06D+00  1.44D-01  7.31D-01  9.27D-01  8.71D-01
                    CP:  1.34D+00  1.64D+00  1.90D+00  2.02D+00  1.80D+00
 E= -2747.50988451083     Delta-E=       -0.000004112838 Rises=F Damp=F
 DIIS: error= 3.53D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.50988451083     IErMin=11 ErrMin= 3.53D-05
 ErrMax= 3.53D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-06 BMatP= 1.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.531D-04-0.569D-04 0.201D-03-0.109D-02 0.520D-02 0.492D-01
 Coeff-Com: -0.252D-02-0.204D+00-0.383D+00 0.225D+00 0.131D+01
 Coeff:     -0.531D-04-0.569D-04 0.201D-03-0.109D-02 0.520D-02 0.492D-01
 Coeff:     -0.252D-02-0.204D+00-0.383D+00 0.225D+00 0.131D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.75D-05 MaxDP=5.76D-03 DE=-4.11D-06 OVMax= 1.87D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.27D-06    CP:  1.06D+00  1.44D-01  7.31D-01  9.26D-01  8.73D-01
                    CP:  1.31D+00  1.66D+00  2.04D+00  2.39D+00  2.50D+00
                    CP:  1.88D+00
 E= -2747.50988775842     Delta-E=       -0.000003247591 Rises=F Damp=F
 DIIS: error= 2.56D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.50988775842     IErMin=12 ErrMin= 2.56D-05
 ErrMax= 2.56D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.72D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04 0.185D-04-0.170D-02-0.366D-02-0.110D-01 0.669D-02
 Coeff-Com:  0.103D+00 0.287D+00-0.161D+00-0.139D+01 0.231D+00 0.194D+01
 Coeff:      0.186D-04 0.185D-04-0.170D-02-0.366D-02-0.110D-01 0.669D-02
 Coeff:      0.103D+00 0.287D+00-0.161D+00-0.139D+01 0.231D+00 0.194D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.77D-05 MaxDP=6.54D-03 DE=-3.25D-06 OVMax= 3.18D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  1.06D+00  1.44D-01  7.31D-01  9.27D-01  8.74D-01
                    CP:  1.30D+00  1.66D+00  2.11D+00  2.61D+00  3.00D+00
                    CP:  3.00D+00  2.85D+00
 E= -2747.50989099304     Delta-E=       -0.000003234626 Rises=F Damp=F
 DIIS: error= 9.46D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.50989099304     IErMin=13 ErrMin= 9.46D-06
 ErrMax= 9.46D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-07 BMatP= 6.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04 0.240D-04-0.784D-03-0.102D-02-0.523D-02-0.116D-01
 Coeff-Com:  0.355D-01 0.142D+00 0.590D-01-0.524D+00-0.301D+00 0.632D+00
 Coeff-Com:  0.975D+00
 Coeff:      0.247D-04 0.240D-04-0.784D-03-0.102D-02-0.523D-02-0.116D-01
 Coeff:      0.355D-01 0.142D+00 0.590D-01-0.524D+00-0.301D+00 0.632D+00
 Coeff:      0.975D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=1.86D-03 DE=-3.23D-06 OVMax= 1.18D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.85D-06    CP:  1.06D+00  1.44D-01  7.31D-01  9.28D-01  8.75D-01
                    CP:  1.30D+00  1.66D+00  2.09D+00  2.59D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.66D+00
 E= -2747.50989144926     Delta-E=       -0.000000456214 Rises=F Damp=F
 DIIS: error= 3.99D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.50989144926     IErMin=14 ErrMin= 3.99D-06
 ErrMax= 3.99D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-08 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.758D-05 0.501D-05 0.147D-03 0.592D-03 0.117D-02-0.630D-02
 Coeff-Com: -0.152D-01-0.340D-01 0.709D-01 0.197D+00-0.188D+00-0.312D+00
 Coeff-Com:  0.429D+00 0.857D+00
 Coeff:      0.758D-05 0.501D-05 0.147D-03 0.592D-03 0.117D-02-0.630D-02
 Coeff:     -0.152D-01-0.340D-01 0.709D-01 0.197D+00-0.188D+00-0.312D+00
 Coeff:      0.429D+00 0.857D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.60D-03 DE=-4.56D-07 OVMax= 3.63D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.93D-06    CP:  1.06D+00  1.44D-01  7.31D-01  9.29D-01  8.75D-01
                    CP:  1.30D+00  1.66D+00  2.08D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.94D+00  1.47D+00
 E= -2747.50989151790     Delta-E=       -0.000000068641 Rises=F Damp=F
 DIIS: error= 2.64D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.50989151790     IErMin=15 ErrMin= 2.64D-06
 ErrMax= 2.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-08 BMatP= 4.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-05-0.303D-05 0.226D-03 0.400D-03 0.146D-02 0.353D-03
 Coeff-Com: -0.118D-01-0.404D-01 0.106D-01 0.173D+00 0.312D-02-0.236D+00
 Coeff-Com: -0.700D-01 0.281D+00 0.888D+00
 Coeff:     -0.218D-05-0.303D-05 0.226D-03 0.400D-03 0.146D-02 0.353D-03
 Coeff:     -0.118D-01-0.404D-01 0.106D-01 0.173D+00 0.312D-02-0.236D+00
 Coeff:     -0.700D-01 0.281D+00 0.888D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=7.05D-04 DE=-6.86D-08 OVMax= 9.58D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.96D-07    CP:  1.06D+00  1.44D-01  7.31D-01  9.29D-01  8.76D-01
                    CP:  1.30D+00  1.65D+00  2.07D+00  2.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.01D+00  1.67D+00  1.44D+00
 E= -2747.50989153474     Delta-E=       -0.000000016840 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.50989153474     IErMin=16 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.14D-09 BMatP= 1.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-05-0.179D-05 0.416D-04-0.478D-04 0.877D-04 0.135D-02
 Coeff-Com:  0.561D-04-0.283D-02-0.134D-01 0.177D-02 0.452D-01 0.712D-02
 Coeff-Com: -0.119D+00-0.125D+00 0.240D+00 0.965D+00
 Coeff:     -0.208D-05-0.179D-05 0.416D-04-0.478D-04 0.877D-04 0.135D-02
 Coeff:      0.561D-04-0.283D-02-0.134D-01 0.177D-02 0.452D-01 0.712D-02
 Coeff:     -0.119D+00-0.125D+00 0.240D+00 0.965D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=2.03D-04 DE=-1.68D-08 OVMax= 6.66D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.15D-07    CP:  1.06D+00  1.44D-01  7.31D-01  9.29D-01  8.76D-01
                    CP:  1.30D+00  1.65D+00  2.07D+00  2.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00  1.72D+00  1.59D+00
                    CP:  1.29D+00
 E= -2747.50989154537     Delta-E=       -0.000000010629 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.50989154537     IErMin=17 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-09 BMatP= 6.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-06 0.145D-05-0.149D-03-0.267D-03-0.964D-03-0.660D-04
 Coeff-Com:  0.821D-02 0.284D-01-0.837D-02-0.120D+00 0.231D-02 0.162D+00
 Coeff-Com:  0.378D-01-0.211D+00-0.602D+00 0.107D+00 0.160D+01
 Coeff:      0.578D-06 0.145D-05-0.149D-03-0.267D-03-0.964D-03-0.660D-04
 Coeff:      0.821D-02 0.284D-01-0.837D-02-0.120D+00 0.231D-02 0.162D+00
 Coeff:      0.378D-01-0.211D+00-0.602D+00 0.107D+00 0.160D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=1.43D-04 DE=-1.06D-08 OVMax= 1.08D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.03D-07    CP:  1.06D+00  1.44D-01  7.31D-01  9.29D-01  8.76D-01
                    CP:  1.30D+00  1.65D+00  2.07D+00  2.52D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.74D+00  1.60D+00
                    CP:  1.67D+00  2.64D+00
 E= -2747.50989155981     Delta-E=       -0.000000014443 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.50989155981     IErMin=18 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-09 BMatP= 3.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-05 0.128D-05-0.458D-04 0.835D-04-0.165D-04-0.104D-02
 Coeff-Com: -0.366D-03 0.218D-02 0.104D-01 0.551D-03-0.348D-01-0.885D-02
 Coeff-Com:  0.906D-01 0.100D+00-0.156D+00-0.796D+00-0.707D-01 0.186D+01
 Coeff:      0.149D-05 0.128D-05-0.458D-04 0.835D-04-0.165D-04-0.104D-02
 Coeff:     -0.366D-03 0.218D-02 0.104D-01 0.551D-03-0.348D-01-0.885D-02
 Coeff:      0.906D-01 0.100D+00-0.156D+00-0.796D+00-0.707D-01 0.186D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.14D-06 MaxDP=4.93D-04 DE=-1.44D-08 OVMax= 1.40D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.06D+00  1.44D-01  7.31D-01  9.29D-01  8.76D-01
                    CP:  1.30D+00  1.65D+00  2.08D+00  2.54D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  1.74D+00  1.48D+00
                    CP:  2.02D+00  3.00D+00  2.49D+00
 E= -2747.50989157148     Delta-E=       -0.000000011668 Rises=F Damp=F
 DIIS: error= 7.05D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.50989157148     IErMin=19 ErrMin= 7.05D-07
 ErrMax= 7.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-10 BMatP= 2.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-07-0.792D-06 0.804D-04 0.112D-03 0.465D-03 0.103D-04
 Coeff-Com: -0.418D-02-0.148D-01 0.357D-02 0.597D-01 0.117D-02-0.802D-01
 Coeff-Com: -0.216D-01 0.100D+00 0.321D+00-0.348D-01-0.801D+00-0.750D-01
 Coeff-Com:  0.155D+01
 Coeff:     -0.227D-07-0.792D-06 0.804D-04 0.112D-03 0.465D-03 0.103D-04
 Coeff:     -0.418D-02-0.148D-01 0.357D-02 0.597D-01 0.117D-02-0.802D-01
 Coeff:     -0.216D-01 0.100D+00 0.321D+00-0.348D-01-0.801D+00-0.750D-01
 Coeff:      0.155D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=1.98D-04 DE=-1.17D-08 OVMax= 8.99D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.80D-07    CP:  1.06D+00  1.44D-01  7.31D-01  9.29D-01  8.77D-01
                    CP:  1.30D+00  1.66D+00  2.08D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.04D+00  1.72D+00  1.33D+00
                    CP:  2.09D+00  3.00D+00  3.00D+00  1.72D+00
 E= -2747.50989157488     Delta-E=       -0.000000003399 Rises=F Damp=F
 DIIS: error= 2.19D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50989157488     IErMin=20 ErrMin= 2.19D-07
 ErrMax= 2.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-10 BMatP= 6.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-06-0.317D-06 0.271D-04-0.120D-04 0.702D-04 0.286D-03
 Coeff-Com: -0.487D-03-0.292D-02-0.206D-02 0.949D-02 0.898D-02-0.111D-01
 Coeff-Com: -0.260D-01-0.103D-01 0.920D-01 0.205D+00-0.118D+00-0.520D+00
 Coeff-Com:  0.329D+00 0.105D+01
 Coeff:     -0.321D-06-0.317D-06 0.271D-04-0.120D-04 0.702D-04 0.286D-03
 Coeff:     -0.487D-03-0.292D-02-0.206D-02 0.949D-02 0.898D-02-0.111D-01
 Coeff:     -0.260D-01-0.103D-01 0.920D-01 0.205D+00-0.118D+00-0.520D+00
 Coeff:      0.329D+00 0.105D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.42D-07 MaxDP=8.47D-05 DE=-3.40D-09 OVMax= 2.68D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.50989157527     Delta-E=       -0.000000000388 Rises=F Damp=F
 DIIS: error= 8.46D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50989157527     IErMin=20 ErrMin= 8.46D-08
 ErrMax= 8.46D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-11 BMatP= 1.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-06-0.159D-04-0.233D-04-0.920D-04 0.470D-04 0.976D-03
 Coeff-Com:  0.324D-02-0.123D-02-0.133D-01 0.160D-02 0.179D-01 0.169D-03
 Coeff-Com: -0.291D-01-0.662D-01 0.604D-01 0.193D+00-0.106D+00-0.354D+00
 Coeff-Com:  0.236D+00 0.106D+01
 Coeff:     -0.120D-06-0.159D-04-0.233D-04-0.920D-04 0.470D-04 0.976D-03
 Coeff:      0.324D-02-0.123D-02-0.133D-01 0.160D-02 0.179D-01 0.169D-03
 Coeff:     -0.291D-01-0.662D-01 0.604D-01 0.193D+00-0.106D+00-0.354D+00
 Coeff:      0.236D+00 0.106D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.17D-07 MaxDP=7.31D-05 DE=-3.88D-10 OVMax= 8.66D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.76D-07    CP:  1.00D+00
 E= -2747.50989157532     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 4.89D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50989157532     IErMin=20 ErrMin= 4.89D-08
 ErrMax= 4.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-11 BMatP= 4.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.901D-05-0.419D-05-0.311D-04-0.228D-04 0.319D-03 0.117D-02
 Coeff-Com: -0.120D-04-0.479D-02-0.106D-02 0.611D-02 0.512D-02-0.445D-02
 Coeff-Com: -0.320D-01-0.294D-01 0.639D-01 0.867D-01-0.146D+00-0.171D+00
 Coeff-Com:  0.230D+00 0.997D+00
 Coeff:     -0.901D-05-0.419D-05-0.311D-04-0.228D-04 0.319D-03 0.117D-02
 Coeff:     -0.120D-04-0.479D-02-0.106D-02 0.611D-02 0.512D-02-0.445D-02
 Coeff:     -0.320D-01-0.294D-01 0.639D-01 0.867D-01-0.146D+00-0.171D+00
 Coeff:      0.230D+00 0.997D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.67D-08 MaxDP=9.36D-06 DE=-5.28D-11 OVMax= 2.33D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.52D-08    CP:  1.00D+00  1.18D+00
 E= -2747.50989157533     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 4.67D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50989157533     IErMin=20 ErrMin= 4.67D-08
 ErrMax= 4.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-05 0.648D-05-0.279D-04-0.106D-03-0.269D-03 0.273D-03
 Coeff-Com:  0.115D-02-0.759D-03-0.175D-02 0.185D-02 0.549D-02 0.565D-02
 Coeff-Com: -0.274D-01-0.294D-01 0.607D-01 0.505D-01-0.114D+00-0.257D+00
 Coeff-Com:  0.240D+00 0.107D+01
 Coeff:      0.305D-05 0.648D-05-0.279D-04-0.106D-03-0.269D-03 0.273D-03
 Coeff:      0.115D-02-0.759D-03-0.175D-02 0.185D-02 0.549D-02 0.565D-02
 Coeff:     -0.274D-01-0.294D-01 0.607D-01 0.505D-01-0.114D+00-0.257D+00
 Coeff:      0.240D+00 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.91D-08 MaxDP=8.66D-06 DE=-9.09D-12 OVMax= 1.49D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.31D+00  1.21D+00
 E= -2747.50989157536     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 3.95D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50989157536     IErMin=20 ErrMin= 3.95D-08
 ErrMax= 3.95D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-12 BMatP= 3.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-05-0.630D-05-0.216D-05 0.636D-04-0.165D-04-0.131D-03
 Coeff-Com:  0.397D-04 0.190D-03-0.302D-03-0.409D-03 0.127D-02 0.387D-02
 Coeff-Com: -0.305D-02-0.113D-01 0.143D-01 0.304D-01-0.338D-01-0.202D+00
 Coeff-Com:  0.159D-01 0.119D+01
 Coeff:     -0.183D-05-0.630D-05-0.216D-05 0.636D-04-0.165D-04-0.131D-03
 Coeff:      0.397D-04 0.190D-03-0.302D-03-0.409D-03 0.127D-02 0.387D-02
 Coeff:     -0.305D-02-0.113D-01 0.143D-01 0.304D-01-0.338D-01-0.202D+00
 Coeff:      0.159D-01 0.119D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=8.93D-08 MaxDP=1.04D-05 DE=-2.82D-11 OVMax= 1.01D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.91D-08    CP:  1.00D+00  1.33D+00  9.28D-01  2.01D+00
 E= -2747.50989157535     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.41D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.50989157536     IErMin=20 ErrMin= 3.41D-08
 ErrMax= 3.41D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.92D-13 BMatP= 1.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D-05 0.228D-04 0.957D-04-0.682D-04-0.361D-03 0.201D-03
 Coeff-Com:  0.542D-03-0.468D-03-0.184D-02-0.197D-02 0.883D-02 0.989D-02
 Coeff-Com: -0.201D-01-0.179D-01 0.444D-01 0.888D-01-0.123D+00-0.384D+00
 Coeff-Com:  0.205D+00 0.119D+01
 Coeff:      0.517D-05 0.228D-04 0.957D-04-0.682D-04-0.361D-03 0.201D-03
 Coeff:      0.542D-03-0.468D-03-0.184D-02-0.197D-02 0.883D-02 0.989D-02
 Coeff:     -0.201D-01-0.179D-01 0.444D-01 0.888D-01-0.123D+00-0.384D+00
 Coeff:      0.205D+00 0.119D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=8.84D-06 DE= 4.55D-12 OVMax= 9.44D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.30D+00  7.08D-01  2.88D+00  2.19D+00
 E= -2747.50989157533     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.50989157536     IErMin=20 ErrMin= 2.80D-08
 ErrMax= 2.80D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.11D-13 BMatP= 7.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-04 0.138D-04 0.368D-05-0.521D-04 0.723D-04 0.317D-05
 Coeff-Com: -0.885D-04-0.426D-03-0.583D-03 0.122D-02 0.328D-02-0.774D-03
 Coeff-Com: -0.107D-01-0.327D-02 0.372D-01 0.763D-01-0.853D-01-0.632D+00
 Coeff-Com:  0.229D+00 0.139D+01
 Coeff:      0.131D-04 0.138D-04 0.368D-05-0.521D-04 0.723D-04 0.317D-05
 Coeff:     -0.885D-04-0.426D-03-0.583D-03 0.122D-02 0.328D-02-0.774D-03
 Coeff:     -0.107D-01-0.327D-02 0.372D-01 0.763D-01-0.853D-01-0.632D+00
 Coeff:      0.229D+00 0.139D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=7.97D-08 MaxDP=1.13D-05 DE= 2.27D-11 OVMax= 1.09D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.96D-08    CP:  1.00D+00  1.28D+00  4.37D-01  3.00D+00  3.00D+00
                    CP:  2.07D+00
 E= -2747.50989157538     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.50989157538     IErMin=20 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-13 BMatP= 5.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-04 0.119D-04 0.152D-03-0.904D-04-0.282D-03 0.535D-03
 Coeff-Com:  0.135D-02 0.781D-03-0.871D-02-0.665D-02 0.211D-01 0.102D-01
 Coeff-Com: -0.472D-01-0.708D-01 0.161D+00 0.360D+00-0.472D+00-0.115D+01
 Coeff-Com:  0.443D+00 0.176D+01
 Coeff:     -0.765D-04 0.119D-04 0.152D-03-0.904D-04-0.282D-03 0.535D-03
 Coeff:      0.135D-02 0.781D-03-0.871D-02-0.665D-02 0.211D-01 0.102D-01
 Coeff:     -0.472D-01-0.708D-01 0.161D+00 0.360D+00-0.472D+00-0.115D+01
 Coeff:      0.443D+00 0.176D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.88D-05 DE=-5.09D-11 OVMax= 1.68D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.08D-08    CP:  1.00D+00  1.28D+00 -7.06D-03  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.50989157535     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 7.84D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.50989157538     IErMin=20 ErrMin= 7.84D-09
 ErrMax= 7.84D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-14 BMatP= 2.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-04-0.510D-04 0.563D-04 0.109D-03-0.748D-04-0.996D-04
 Coeff-Com:  0.859D-04 0.503D-04-0.528D-03-0.545D-03 0.363D-02 0.133D-02
 Coeff-Com: -0.151D-01-0.241D-01 0.419D-01 0.220D+00-0.148D+00-0.493D+00
 Coeff-Com:  0.130D+00 0.128D+01
 Coeff:     -0.323D-04-0.510D-04 0.563D-04 0.109D-03-0.748D-04-0.996D-04
 Coeff:      0.859D-04 0.503D-04-0.528D-03-0.545D-03 0.363D-02 0.133D-02
 Coeff:     -0.151D-01-0.241D-01 0.419D-01 0.220D+00-0.148D+00-0.493D+00
 Coeff:      0.130D+00 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=4.62D-08 MaxDP=5.61D-06 DE= 2.82D-11 OVMax= 7.04D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00  1.29D+00 -8.66D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.52D+00
 E= -2747.50989157536     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 2.33D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.50989157538     IErMin=20 ErrMin= 2.33D-09
 ErrMax= 2.33D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-14 BMatP= 6.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04-0.973D-05-0.148D-04-0.149D-04 0.136D-04 0.107D-03
 Coeff-Com:  0.494D-03 0.120D-04-0.172D-02 0.311D-03 0.527D-02 0.327D-02
 Coeff-Com: -0.254D-01-0.323D-01 0.126D+00 0.113D+00-0.222D+00-0.236D+00
 Coeff-Com:  0.439D+00 0.830D+00
 Coeff:      0.147D-04-0.973D-05-0.148D-04-0.149D-04 0.136D-04 0.107D-03
 Coeff:      0.494D-03 0.120D-04-0.172D-02 0.311D-03 0.527D-02 0.327D-02
 Coeff:     -0.254D-01-0.323D-01 0.126D+00 0.113D+00-0.222D+00-0.236D+00
 Coeff:      0.439D+00 0.830D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.11D-08 MaxDP=1.08D-06 DE=-1.18D-11 OVMax= 1.76D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.72D-09    CP:  1.00D+00  1.29D+00 -1.02D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.62D+00  1.24D+00
 E= -2747.50989157538     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.39D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.50989157538     IErMin=20 ErrMin= 1.39D-09
 ErrMax= 1.39D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.27D-15 BMatP= 1.61D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.237D-04 0.725D-05-0.958D-04-0.153D-03 0.365D-04 0.103D-02
 Coeff-Com:  0.482D-03-0.223D-02-0.839D-03 0.436D-02 0.680D-02-0.129D-01
 Coeff-Com: -0.345D-01 0.256D-01 0.111D+00 0.623D-02-0.157D+00-0.123D+00
 Coeff-Com:  0.199D+00 0.977D+00
 Coeff:      0.237D-04 0.725D-05-0.958D-04-0.153D-03 0.365D-04 0.103D-02
 Coeff:      0.482D-03-0.223D-02-0.839D-03 0.436D-02 0.680D-02-0.129D-01
 Coeff:     -0.345D-01 0.256D-01 0.111D+00 0.623D-02-0.157D+00-0.123D+00
 Coeff:      0.199D+00 0.977D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=3.66D-09 MaxDP=4.74D-07 DE=-1.27D-11 OVMax= 5.19D-08

 Error on total polarization charges =  0.01407
 SCF Done:  E(UBHandHLYP) =  -2747.50989158     A.U. after   30 cycles
            NFock= 30  Conv=0.37D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739380699894D+03 PE=-9.670488595624D+03 EE= 2.601958081459D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:31:01 2021, MaxMem=  4294967296 cpu:      4279.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16000040D+03


 **** Warning!!: The largest beta MO coefficient is  0.15087274D+03

 Leave Link  801 at Mon Jul 26 17:31:01 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:31:04 2021, MaxMem=  4294967296 cpu:        38.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:31:04 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:35:35 2021, MaxMem=  4294967296 cpu:      4253.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 2.39D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 5.83D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-01 1.36D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-03 6.20D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-05 6.46D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-07 3.89D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-09 4.46D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-11 4.18D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-13 3.70D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.41D-15 5.34D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.23D-14 1.43D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.28D-15 2.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:53:36 2021, MaxMem=  4294967296 cpu:     17197.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Mon Jul 26 17:53:55 2021, MaxMem=  4294967296 cpu:       264.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:53:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:57:25 2021, MaxMem=  4294967296 cpu:      3363.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.83020301D+00-2.10430929D+00-9.30579567D-01
 Polarizability= 1.80887902D+02-3.03387013D-01 1.54792882D+02
                -7.24410520D+00 3.02524296D+00 1.32577193D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.007204591   -0.027648116    0.017204148
      2        6           0.023902711    0.047319681   -0.043266266
      3        6          -0.014511617   -0.028796887    0.017564379
      4        1          -0.004018402    0.006695747    0.000263406
      5        1           0.006947125   -0.001344231   -0.000010749
      6        1          -0.000331793    0.002151331   -0.002608461
      7        7           0.001955796   -0.012061380    0.017833298
      8        1          -0.009124801    0.010657990   -0.008637254
      9        1          -0.004002952    0.001842938    0.001570924
     10        1           0.002005774    0.001601672   -0.002411353
     11        8          -0.003061422   -0.001012326   -0.002353496
     12        1          -0.000547193    0.000547467    0.000509969
     13        8           0.001616387   -0.000054763    0.000533330
     14        1           0.001088117    0.001304157    0.001895834
     15        6          -0.002786592   -0.024754268   -0.018185897
     16        8          -0.000875775   -0.008626938    0.008312730
     17        1          -0.001858964    0.002270961    0.001590862
     18        1          -0.000154732    0.003516841    0.001160847
     19        1          -0.000877733   -0.000509104    0.001055184
     20        6           0.007199806   -0.017101567   -0.010059565
     21        1           0.002736187    0.000164328   -0.001074230
     22        7           0.000920542   -0.014221939   -0.017073609
     23        6          -0.002847613    0.040434134    0.039249861
     24        1           0.000123040    0.000118846   -0.000330338
     25        8          -0.000561461    0.001671687    0.002184219
     26        1           0.007607882    0.010837775   -0.002963022
     27       29          -0.001565104    0.002715704   -0.002251932
     28       17          -0.001772624    0.002280259    0.000297179
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.047319681 RMS     0.012693945
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 17:57:26 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.032570387 RMS     0.006866997
 Search for a local minimum.
 Step number   5 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .68670D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.02D-01 DEPred=-1.06D-01 R= 9.58D-01
 TightC=F SS=  1.41D+00  RLast= 2.18D+00 DXNew= 1.4270D+00 6.5345D+00
 Trust test= 9.58D-01 RLast= 2.18D+00 DXMaxT set to 1.43D+00
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00106   0.00071   0.00267   0.00366   0.00453
     Eigenvalues ---    0.00533   0.00664   0.00788   0.01091   0.01390
     Eigenvalues ---    0.01510   0.01668   0.01903   0.02305   0.03645
     Eigenvalues ---    0.03739   0.03816   0.04024   0.04515   0.04654
     Eigenvalues ---    0.04813   0.04852   0.05078   0.05714   0.05842
     Eigenvalues ---    0.05852   0.06006   0.06254   0.06592   0.06881
     Eigenvalues ---    0.07900   0.08228   0.08601   0.08754   0.09631
     Eigenvalues ---    0.09989   0.10195   0.10791   0.12636   0.12910
     Eigenvalues ---    0.13140   0.14388   0.15223   0.16505   0.17074
     Eigenvalues ---    0.17369   0.18077   0.19371   0.20664   0.22188
     Eigenvalues ---    0.23290   0.24913   0.25573   0.26720   0.31294
     Eigenvalues ---    0.31488   0.32706   0.33067   0.34809   0.35305
     Eigenvalues ---    0.35730   0.36299   0.36434   0.36705   0.38119
     Eigenvalues ---    0.39010   0.39527   0.46344   0.46646   0.48034
     Eigenvalues ---    0.48138   0.51443   0.52610   0.56006   0.56238
     Eigenvalues ---    0.81312   0.89639   1.22028
 Eigenvalue     1 is  -1.06D-03 should be greater than     0.000000 Eigenvector:
                          D39       D40       D42       D38       D43
   1                   -0.34917  -0.34300  -0.33625  -0.33566  -0.33008
                          D36       D37       D41       D35       D48
   1                   -0.32925  -0.32308  -0.32274  -0.31574   0.03656
 RFO step:  Lambda=-2.75087092D-02 EMin=-1.05833745D-03
 Quartic linear search produced a step of  0.77191.
 Iteration  1 RMS(Cart)=  0.14642602 RMS(Int)=  0.07901313
 Iteration  2 RMS(Cart)=  0.11523797 RMS(Int)=  0.02730910
 Iteration  3 RMS(Cart)=  0.03088601 RMS(Int)=  0.02060283
 Iteration  4 RMS(Cart)=  0.00143897 RMS(Int)=  0.02058175
 Iteration  5 RMS(Cart)=  0.00002686 RMS(Int)=  0.02058175
 Iteration  6 RMS(Cart)=  0.00000134 RMS(Int)=  0.02058175
 Iteration  7 RMS(Cart)=  0.00000003 RMS(Int)=  0.02058175
 ITry= 1 IFail=0 DXMaxC= 9.54D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.80893   0.00702   0.01880   0.01950   0.05194   2.86087
    R2        2.45782   0.00285  -0.01494   0.00413  -0.01082   2.44700
    R3        2.30810   0.00472  -0.01842   0.01224  -0.00580   2.30229
    R4        2.86851   0.00333  -0.04881   0.01435  -0.03226   2.83625
    R5        2.77535   0.00465   0.00256  -0.02240  -0.00166   2.77369
    R6        2.06385   0.01024  -0.02538   0.00692  -0.01215   2.05170
    R7        2.02680   0.00609  -0.01227   0.02519   0.01292   2.03973
    R8        2.05606  -0.00225   0.00112  -0.00486  -0.00374   2.05232
    R9        2.05526  -0.00016   0.00330  -0.00522  -0.00192   2.05334
   R10        3.70961   0.00336   0.40681  -0.12120   0.28081   3.99042
   R11        1.91698  -0.00042   0.00183  -0.00250  -0.00068   1.91630
   R12        1.90697   0.00021  -0.00166   0.00234   0.00068   1.90766
   R13        3.82296   0.00175  -0.01040   0.02102   0.00449   3.82746
   R14        1.81318   0.00068   0.00092   0.00037   0.00129   1.81447
   R15        3.89386   0.00624   0.02893   0.05811   0.07018   3.96404
   R16        2.03595   0.00249   0.01854  -0.01177   0.00677   2.04273
   R17        2.05103  -0.00002   0.00001   0.00020   0.00021   2.05124
   R18        2.05743   0.00003   0.00131   0.00016   0.00148   2.05890
   R19        2.88850  -0.00114  -0.02245   0.00939  -0.01307   2.87543
   R20        2.29019   0.00210  -0.01074   0.00928  -0.00146   2.28872
   R21        1.90789   0.00007  -0.00015   0.00006  -0.00009   1.90780
   R22        2.84268   0.01145   0.01629   0.01032   0.02661   2.86930
   R23        2.47437  -0.00049  -0.01382   0.00568  -0.00814   2.46623
   R24        1.91485  -0.00015  -0.00188   0.00138  -0.00051   1.91434
   R25        2.75084   0.01920  -0.03669   0.04106   0.00436   2.75520
   R26        3.82602   0.00576   0.01668  -0.00891   0.00777   3.83379
   R27        2.06272   0.00613  -0.00072  -0.01742  -0.01813   2.04459
   R28        1.81285   0.00024   0.00126  -0.00197  -0.00072   1.81213
   R29        4.29803   0.00153   0.00596  -0.00871  -0.00276   4.29528
    A1        2.13088  -0.00079   0.01855   0.00628   0.01357   2.14445
    A2        2.07998  -0.00505  -0.03179  -0.02336  -0.03343   2.04656
    A3        2.06736   0.00583   0.01057   0.01963   0.01828   2.08564
    A4        2.32029  -0.01258   0.04663  -0.12682  -0.17257   2.14772
    A5        1.88817   0.00199   0.01840   0.02056  -0.02105   1.86712
    A6        1.45046   0.00771   0.12158   0.10558   0.23262   1.68308
    A7        2.06995   0.00937   0.01619   0.09237  -0.03188   2.03807
    A8        1.67857   0.00733  -0.02737   0.12147   0.08435   1.76292
    A9        1.86616   0.00484  -0.06151   0.06188  -0.01016   1.85600
   A10        2.02504  -0.00817   0.04350  -0.06807  -0.01865   2.00639
   A11        1.93010   0.00228   0.01016   0.01313   0.02459   1.95469
   A12        1.91641   0.00011   0.02337  -0.02711   0.00006   1.91646
   A13        1.88513  -0.00197  -0.00200  -0.01542  -0.01556   1.86956
   A14        1.33540   0.00293   0.01021   0.04482   0.06905   1.40445
   A15        1.83750   0.00303  -0.01322   0.03563   0.01932   1.85682
   A16        2.48299  -0.00436  -0.02073  -0.03324  -0.06019   2.42280
   A17        1.88119   0.00012   0.01878  -0.00913   0.00695   1.88814
   A18        1.94603   0.00077   0.01761  -0.00489   0.01346   1.95949
   A19        1.92139  -0.00008  -0.00462   0.00574  -0.01529   1.90610
   A20        1.89029  -0.00168  -0.04150  -0.01362  -0.02571   1.86458
   A21        1.85346  -0.00038  -0.00057   0.00412   0.00756   1.86102
   A22        1.81881   0.00022   0.01171   0.01782   0.01703   1.83584
   A23        2.03184   0.00126   0.02120  -0.00844   0.00623   2.03808
   A24        1.98693  -0.00114   0.01498  -0.01144   0.00354   1.99046
   A25        1.98751   0.00134  -0.00408  -0.00806  -0.01335   1.97416
   A26        1.90825  -0.00081  -0.01975   0.00568  -0.01406   1.89419
   A27        1.90303   0.00047  -0.01479   0.00267  -0.01227   1.89076
   A28        1.92481  -0.00041   0.00828  -0.00641   0.00178   1.92659
   A29        1.82023   0.00188   0.00574   0.00013   0.00565   1.82588
   A30        1.90658   0.00036  -0.00325   0.02153   0.01815   1.92473
   A31        1.99706  -0.00141   0.02214  -0.02206  -0.00012   1.99693
   A32        2.06805   0.01743  -0.04562   0.03115  -0.01496   2.05309
   A33        2.09985  -0.00963   0.01922  -0.01599   0.00264   2.10249
   A34        2.11220  -0.00783   0.02411  -0.01217   0.01140   2.12360
   A35        1.85517   0.00455   0.00464   0.00252   0.00720   1.86237
   A36        1.91112  -0.00872   0.01546  -0.00961   0.00600   1.91712
   A37        1.99377  -0.01102   0.01790  -0.00522   0.01286   2.00664
   A38        1.96549  -0.00810  -0.00180  -0.01061  -0.01292   1.95257
   A39        1.89489  -0.00726  -0.00607  -0.00395  -0.01050   1.88439
   A40        1.84606   0.02959  -0.02930   0.02599  -0.00353   1.84253
   A41        2.16618  -0.01512  -0.11179   0.03745  -0.11263   2.05355
   A42        2.16156  -0.02241   0.04599  -0.05794  -0.09443   2.06713
   A43        1.75507   0.00326   0.08131   0.04670   0.15706   1.91214
   A44        1.89338   0.03257   0.02752   0.00112  -0.06288   1.83051
   A45        1.55262   0.00659   0.20970  -0.02200   0.20823   1.76085
   A46        1.71858   0.00703   0.06047   0.02737   0.08110   1.79968
   A47        1.97566  -0.00051  -0.00646   0.00766   0.00120   1.97686
   A48        1.40006   0.00096   0.00875   0.00005  -0.00567   1.39438
   A49        1.71243  -0.00157  -0.01682  -0.00577  -0.00876   1.70367
   A50        1.55878  -0.00161  -0.03103   0.00741  -0.01857   1.54021
   A51        2.90758  -0.00106   0.01181  -0.02020  -0.00457   2.90301
   A52        1.62393   0.00195   0.03302   0.00409   0.03271   1.65664
   A53        2.95884  -0.00065  -0.02228   0.00747  -0.02425   2.93459
   A54        3.21543  -0.00125  -0.02068   0.02195   0.00133   3.21676
    D1       -0.27966   0.00794   0.41329   0.05142   0.44040   0.16074
    D2        2.75210  -0.00520  -0.06660  -0.09914  -0.15629   2.59580
    D3       -1.88590   0.00483  -0.06237   0.06109   0.00688  -1.87902
    D4        2.75343   0.00821   0.37602   0.08053   0.42552  -3.10423
    D5       -0.49800  -0.00492  -0.10387  -0.07003  -0.17117  -0.66917
    D6        1.14718   0.00510  -0.09964   0.09020  -0.00799   1.13919
    D7       -0.21472  -0.00009  -0.04176   0.04559   0.00075  -0.21397
    D8        3.03463   0.00028  -0.00332   0.01925   0.01903   3.05365
    D9        0.13378   0.00325   0.05346   0.05552   0.11283   0.24662
   D10       -3.11235   0.00313   0.01789   0.08285   0.09833  -3.01402
   D11       -1.95976  -0.01031  -0.38689  -0.10866  -0.47500  -2.43476
   D12        2.17906  -0.00868  -0.40116  -0.07534  -0.45521   1.72384
   D13        0.08847  -0.00864  -0.42076  -0.08414  -0.48651  -0.39805
   D14        1.30073   0.00445   0.13433   0.05963   0.17516   1.47588
   D15       -0.84364   0.00608   0.12005   0.09296   0.19494  -0.64870
   D16       -2.93423   0.00612   0.10045   0.08415   0.16364  -2.77059
   D17       -1.39959   0.00471   0.09187   0.03195   0.12245  -1.27714
   D18        2.83116   0.00475   0.08466   0.02621   0.11461   2.94576
   D19        0.59170   0.00442   0.09199   0.04284   0.13501   0.72670
   D20        1.65048  -0.00776  -0.31829  -0.10881  -0.44140   1.20908
   D21       -0.40196  -0.00772  -0.32550  -0.11455  -0.44924  -0.85120
   D22       -2.64142  -0.00806  -0.31817  -0.09791  -0.42884  -3.07026
   D23       -2.87870  -0.00593  -0.02914  -0.11996  -0.14894  -3.02764
   D24        1.35205  -0.00589  -0.03635  -0.12570  -0.15679   1.19526
   D25       -0.88741  -0.00623  -0.02902  -0.10907  -0.13638  -1.02379
   D26       -0.42836  -0.00140  -0.04756  -0.00626  -0.06571  -0.49407
   D27        2.47816  -0.00236  -0.03419  -0.02604  -0.06808   2.41008
   D28        1.64536  -0.00118  -0.04041  -0.00911  -0.05379   1.59156
   D29       -1.73132  -0.00214  -0.02704  -0.02889  -0.05616  -1.78747
   D30       -2.60357  -0.00083  -0.02275   0.00366  -0.02901  -2.63258
   D31        0.30295  -0.00179  -0.00938  -0.01613  -0.03138   0.27157
   D32        0.17869  -0.00095   0.00209  -0.02927  -0.02775   0.15094
   D33       -3.03675   0.00029   0.02277  -0.05122  -0.02908  -3.06583
   D34       -1.28636   0.00115   0.04307  -0.01686   0.03075  -1.25560
   D35       -1.41318  -0.00443  -0.05371  -0.34673  -0.38101  -1.79419
   D36        2.14284   0.00432   0.41593  -0.28481   0.11479   2.25763
   D37        0.26173   0.00209   0.27486  -0.33152  -0.05989   0.20184
   D38        2.77232  -0.00342  -0.03245  -0.36335  -0.37627   2.39606
   D39        0.04516   0.00533   0.43719  -0.30143   0.11954   0.16470
   D40       -1.83595   0.00311   0.29612  -0.34813  -0.05515  -1.89110
   D41        0.73964  -0.00517  -0.05079  -0.36459  -0.39593   0.34371
   D42       -1.98753   0.00358   0.41885  -0.30267   0.09988  -1.88765
   D43        2.41455   0.00135   0.27778  -0.34937  -0.07481   2.33974
   D44        2.88738   0.00856   0.24798   0.08317   0.30606  -3.08975
   D45       -0.61457  -0.00870  -0.16463   0.01535  -0.13516  -0.74974
   D46        1.10599   0.00197  -0.03937   0.03688   0.00949   1.11548
   D47       -0.17019   0.00941   0.30027   0.04314   0.31765   0.14745
   D48        2.61104  -0.00785  -0.11234  -0.02468  -0.12358   2.48746
   D49       -1.95158   0.00282   0.01292  -0.00315   0.02108  -1.93051
   D50        3.09395  -0.00028   0.03360   0.00035   0.03489   3.12884
   D51       -0.13319   0.00015  -0.02025   0.04335   0.02216  -0.11103
   D52       -0.56353  -0.00433  -0.29021  -0.06007  -0.35704  -0.92057
   D53        2.93725   0.01107   0.10203  -0.01661   0.09289   3.03014
   D54        1.33606  -0.00353  -0.13903  -0.00260  -0.14244   1.19362
   D55        1.49647  -0.00945  -0.27549  -0.06987  -0.35219   1.14427
   D56       -1.28594   0.00595   0.11674  -0.02641   0.09773  -1.18821
   D57       -2.88713  -0.00864  -0.12432  -0.01241  -0.13759  -3.02472
   D58       -2.71968  -0.00415  -0.30311  -0.06418  -0.37389  -3.09357
   D59        0.78110   0.01125   0.08912  -0.02071   0.07604   0.85714
   D60       -0.82009  -0.00334  -0.15193  -0.00671  -0.15929  -0.97938
   D61        2.11023  -0.00430   0.00619  -0.00225   0.00608   2.11632
   D62       -0.80085  -0.00326  -0.00604   0.01623   0.00810  -0.79275
   D63        0.04357   0.00189  -0.00657   0.00057  -0.00371   0.03986
   D64       -2.86751   0.00292  -0.01880   0.01905  -0.00170  -2.86921
   D65       -2.06986  -0.00132   0.01634   0.00059   0.01885  -2.05101
   D66        1.30225  -0.00029   0.00411   0.01906   0.02086   1.32311
         Item               Value     Threshold  Converged?
 Maximum Force            0.032570     0.000450     NO 
 RMS     Force            0.006867     0.000300     NO 
 Maximum Displacement     0.954405     0.001800     NO 
 RMS     Displacement     0.235106     0.001200     NO 
 Predicted change in Energy=-5.642973D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:57:27 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.155476   -1.005789   -0.633943
      2          6           0       -2.826547    0.214674   -0.040603
      3          6           0       -4.248112    0.214454    0.440839
      4          1           0       -4.674399    1.155870    0.129279
      5          1           0       -4.368706    0.092874    1.513295
      6          1           0       -4.835366   -0.572275   -0.024834
      7          7           0       -1.836669    0.871543    0.821390
      8          1           0       -2.767100    0.831625   -0.932012
      9          1           0       -1.675584    0.358958    1.681408
     10          1           0       -2.180742    1.782348    1.088068
     11          8           0       -2.801214   -2.088192   -0.930909
     12          1           0       -3.692974   -2.121449   -0.576520
     13          8           0       -0.984821   -0.898707   -0.953949
     14          1           0        4.762780    0.416877   -0.209473
     15          6           0        4.041720   -0.224317   -0.696737
     16          8           0        0.859206   -0.609514    1.131826
     17          1           0        1.906177    1.034295   -1.874054
     18          1           0        4.117806   -0.076293   -1.769371
     19          1           0        4.342754   -1.259638   -0.540054
     20          6           0        1.999281   -0.837591    0.792602
     21          1           0        1.397413   -0.501975   -1.753838
     22          7           0        1.597725    0.333097   -1.216482
     23          6           0        2.634461    0.100853   -0.217995
     24          1           0        3.566404   -1.890643    1.008570
     25          8           0        2.680931   -1.792929    1.363472
     26          1           0        2.647319    1.026294    0.342367
     27         29           0       -0.069900    0.817285   -0.167465
     28         17           0        0.612811    2.929868    0.319625
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.513908   0.000000
     3  C    2.650146   1.500878   0.000000
     4  H    3.405915   2.080690   1.079377   0.000000
     5  H    3.273543   2.192645   1.086042   1.771697   0.000000
     6  H    2.782222   2.157519   1.086582   1.742454   1.739550
     7  N    2.396666   1.467776   2.528169   2.934718   2.737931
     8  H    1.959342   1.085713   2.111638   2.206641   3.015033
     9  H    2.730143   2.076260   2.859684   3.469447   2.711451
    10  H    3.277143   2.036802   2.674175   2.744099   2.796843
    11  O    1.294899   2.469104   3.045880   3.893168   3.631558
    12  H    1.900499   2.548602   2.607612   3.493160   3.118841
    13  O    1.218320   2.337899   3.719359   4.359777   4.303627
    14  H    7.075763   7.593898   9.036595   9.472129   9.298223
    15  C    6.246589   6.913487   8.379016   8.863292   8.701730
    16  O    3.516146   3.954573   5.219299   5.894275   5.288661
    17  H    4.711352   5.141205   6.626170   6.879833   7.192674
    18  H    6.442610   7.162215   8.657836   9.078874   9.100845
    19  H    6.503864   7.336342   8.771435   9.359046   9.051799
    20  C    4.396058   5.009002   6.345112   6.996563   6.475833
    21  H    3.759124   4.614173   6.099330   6.569740   6.654031
    22  N    4.027218   4.579399   6.077384   6.467424   6.565644
    23  C    4.933677   5.465074   6.914968   7.392774   7.213999
    24  H    6.018366   6.811971   8.112978   8.829793   8.194819
    25  O    5.291511   6.027786   7.272721   8.019946   7.299047
    26  H    5.305599   5.546945   6.943756   7.325965   7.174047
    27  Cu   2.809062   2.824595   4.265079   4.626458   4.672201
    28  Cl   4.905314   4.396729   5.569267   5.580133   5.855672
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.434077   0.000000
     8  H    2.659254   1.985375   0.000000
     9  H    3.709808   1.014062   2.871373   0.000000
    10  H    3.718848   1.009489   2.308335   1.622737   0.000000
    11  O    2.693835   3.572244   2.920016   3.752304   4.409346
    12  H    2.002337   3.789198   3.115167   3.914144   4.505256
    13  O    3.974482   2.647878   2.484159   3.000664   3.576047
    14  H    9.650747   6.694934   7.575828   6.710538   7.194485
    15  C    8.909274   6.169366   6.894229   6.219594   6.777260
    16  O    5.810972   3.091544   4.414341   2.768599   3.868359
    17  H    7.172801   4.615280   4.771586   5.091797   5.102612
    18  H    9.135025   6.562485   6.994813   6.757269   7.161787
    19  H    9.218232   6.676881   7.421390   6.616278   7.379733
    20  C    6.888467   4.199581   5.336568   3.965645   4.942061
    21  H    6.468533   4.356333   4.449388   4.688862   5.108595
    22  N    6.604875   4.029629   4.402402   4.371840   4.657047
    23  C    7.502581   4.654599   5.497336   4.717080   5.264922
    24  H    8.567132   6.071072   7.161695   5.743854   6.821061
    25  O    7.740291   5.272758   6.468274   4.869387   6.041052
    26  H    7.660342   4.512158   5.565777   4.574479   4.943466
    27  Cu   4.965973   2.025402   2.803502   2.491308   2.638818
    28  Cl   6.485853   3.238584   4.170493   3.701457   3.116286
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960174   0.000000
    13  O    2.171334   2.995271   0.000000
    14  H    8.000616   8.836153   5.943056   0.000000
    15  C    7.096099   7.964864   5.078097   1.080964   0.000000
    16  O    4.454216   5.091831   2.799023   4.253287   3.690584
    17  H    5.727039   6.556890   3.597354   3.363364   2.744216
    18  H    7.254212   8.161730   5.232406   1.758547   1.085469
    19  H    7.202468   8.081892   5.355804   1.759661   1.089524
    20  C    5.251595   5.993710   3.458184   3.196056   2.601114
    21  H    4.563087   5.469992   2.544062   3.815108   2.861279
    22  N    5.029399   5.867354   2.873292   3.322448   2.560070
    23  C    5.903112   6.715922   3.826219   2.151670   1.521613
    24  H    6.659367   7.434000   5.054609   2.870469   2.431181
    25  O    5.950234   6.670695   4.428071   3.419282   2.925192
    26  H    6.403731   7.138065   4.310279   2.269602   2.141989
    27  Cu   4.060138   4.682965   2.097681   4.849421   4.274398
    28  Cl   6.196800   6.697662   4.339632   4.880299   4.768574
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.582397   0.000000
    18  H    4.395422   2.477027   0.000000
    19  H    3.918284   3.602581   1.721083   0.000000
    20  C    1.211141   3.259399   3.410488   2.728729   0.000000
    21  H    2.937395   1.622781   2.753540   3.274501   2.638037
    22  N    2.635997   1.009565   2.612297   3.244926   2.359699
    23  C    2.340549   2.035741   2.153708   2.207470   1.518367
    24  H    2.997567   4.429575   3.363461   1.843671   1.900378
    25  O    2.184677   4.367495   3.850474   2.582531   1.305071
    26  H    2.548816   2.337066   2.799547   2.979707   2.024039
    27  Cu   2.141764   2.620003   4.571811   4.891211   2.818129
    28  Cl   3.639727   3.174622   5.068126   5.674812   4.042247
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.013026   0.000000
    23  C    2.062160   1.457991   0.000000
    24  H    3.776748   3.711008   2.517745   0.000000
    25  O    3.609931   3.514184   2.467713   0.958940   0.000000
    26  H    2.879574   2.003043   1.081948   3.130027   2.998634
    27  Cu   2.531804   2.028755   2.798106   4.683871   4.089506
    28  Cl   4.085633   3.173784   3.518442   5.695235   5.260376
                   26         27         28
    26  H    0.000000
    27  Cu   2.772524   0.000000
    28  Cl   2.786277   2.272962   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.73D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.205612   -1.187280   -0.489639
      2          6           0       -2.824758    0.097562    0.018058
      3          6           0       -4.235648    0.182839    0.522784
      4          1           0       -4.637366    1.111140    0.146041
      5          1           0       -4.338600    0.148986    1.603405
      6          1           0       -4.857301   -0.617307    0.130388
      7          7           0       -1.797038    0.785428    0.808627
      8          1           0       -2.763229    0.641126   -0.919773
      9          1           0       -1.635443    0.335953    1.703155
     10          1           0       -2.106003    1.725306    1.009221
     11          8           0       -2.891907   -2.266969   -0.689726
     12          1           0       -3.776994   -2.242411   -0.318309
     13          8           0       -1.038751   -1.145056   -0.837426
     14          1           0        4.762226    0.028917   -0.298565
     15          6           0        4.011147   -0.623360   -0.721528
     16          8           0        0.855111   -0.757526    1.186835
     17          1           0        1.894341    0.611714   -1.956214
     18          1           0        4.070476   -0.561664   -1.803617
     19          1           0        4.281555   -1.653004   -0.489634
     20          6           0        1.980169   -1.049713    0.846638
     21          1           0        1.338576   -0.892485   -1.707355
     22          7           0        1.576571   -0.025503   -1.240533
     23          6           0        2.625042   -0.214555   -0.245191
     24          1           0        3.516361   -2.135301    1.116912
     25          8           0        2.641810   -1.980415    1.478487
     26          1           0        2.679108    0.750604    0.240768
     27         29           0       -0.053128    0.594811   -0.203646
     28         17           0        0.707302    2.714481    0.104740
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7552680      0.3629489      0.2870698
 Leave Link  202 at Mon Jul 26 17:57:27 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1583.1194665780 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2124
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.82D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       6.12%
 GePol: Cavity surface area                          =    285.901 Ang**2
 GePol: Cavity volume                                =    299.956 Ang**3
 Leave Link  301 at Mon Jul 26 17:57:27 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.14D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.60D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:57:29 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:57:29 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999957   -0.003675    0.007525   -0.004036 Ang=  -1.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.03363924472    
 Leave Link  401 at Mon Jul 26 17:57:36 2021, MaxMem=  4294967296 cpu:        87.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13534128.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2119.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.05D-15 for   1800    350.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2119.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.91D-11 for   1621   1615.
 E= -2747.35641554851    
 DIIS: error= 5.35D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.35641554851     IErMin= 1 ErrMin= 5.35D-02
 ErrMax= 5.35D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D+00 BMatP= 3.06D+00
 IDIUse=3 WtCom= 4.65D-01 WtEn= 5.35D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.75D-02 MaxDP=8.22D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.70D-02    CP:  1.08D+00
 E= -2745.27150023839     Delta-E=        2.084915310121 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.93D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.35641554851     IErMin= 1 ErrMin= 5.35D-02
 ErrMax= 6.93D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D+01 BMatP= 3.06D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D+00 0.141D+00
 Coeff:      0.859D+00 0.141D+00
 Gap=     0.200 Goal=   None    Shift=    0.000
 Gap=     0.502 Goal=   None    Shift=    0.000
 RMSDP=1.14D-01 MaxDP=1.61D+01 DE= 2.08D+00 OVMax= 5.57D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.80D-02    CP:  1.15D+00 -3.44D-02
 E= -2747.39164160642     Delta-E=       -2.120141368033 Rises=F Damp=F
 DIIS: error= 2.39D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.39164160642     IErMin= 3 ErrMin= 2.39D-02
 ErrMax= 2.39D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D+00 BMatP= 3.06D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-01 0.192D+00 0.716D+00
 Coeff:      0.922D-01 0.192D+00 0.716D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.271 Goal=   None    Shift=    0.000
 RMSDP=3.15D-02 MaxDP=4.53D+00 DE=-2.12D+00 OVMax= 8.63D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.38D-03    CP:  8.84D-01  1.43D-01  4.93D-01
 E= -2747.55415500315     Delta-E=       -0.162513396730 Rises=F Damp=F
 DIIS: error= 1.82D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.55415500315     IErMin= 4 ErrMin= 1.82D-03
 ErrMax= 1.82D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-02 BMatP= 1.64D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-03 0.218D-01 0.944D-01 0.883D+00
 Coeff:      0.468D-03 0.218D-01 0.944D-01 0.883D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.08D-03 MaxDP=7.46D-01 DE=-1.63D-01 OVMax= 3.81D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.34D-03    CP:  8.29D-01  1.50D-01  4.23D-01  1.09D+00
 E= -2747.55905593739     Delta-E=       -0.004900934240 Rises=F Damp=F
 DIIS: error= 1.53D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.55905593739     IErMin= 5 ErrMin= 1.53D-03
 ErrMax= 1.53D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-02 BMatP= 2.34D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-02-0.328D-02 0.179D-01 0.362D+00 0.624D+00
 Coeff:     -0.129D-02-0.328D-02 0.179D-01 0.362D+00 0.624D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.73D-03 MaxDP=2.07D-01 DE=-4.90D-03 OVMax= 1.50D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.51D-04    CP:  8.45D-01  1.52D-01  4.34D-01  1.08D+00  8.77D-01
 E= -2747.56107816181     Delta-E=       -0.002022224412 Rises=F Damp=F
 DIIS: error= 1.00D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.56107816181     IErMin= 6 ErrMin= 1.00D-03
 ErrMax= 1.00D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-03 BMatP= 1.05D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-03-0.317D-02 0.205D-01 0.552D-01 0.238D+00 0.690D+00
 Coeff:     -0.685D-03-0.317D-02 0.205D-01 0.552D-01 0.238D+00 0.690D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.49D-03 MaxDP=2.06D-01 DE=-2.02D-03 OVMax= 6.12D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.87D-04    CP:  8.56D-01  1.40D-01  4.59D-01  1.04D+00  8.61D-01
                    CP:  1.12D+00
 E= -2747.56153732562     Delta-E=       -0.000459163818 Rises=F Damp=F
 DIIS: error= 4.38D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.56153732562     IErMin= 7 ErrMin= 4.38D-04
 ErrMax= 4.38D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-04 BMatP= 2.63D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-03-0.952D-03 0.121D-01-0.756D-01-0.820D-01 0.218D+00
 Coeff-Com:  0.929D+00
 Coeff:     -0.109D-03-0.952D-03 0.121D-01-0.756D-01-0.820D-01 0.218D+00
 Coeff:      0.929D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.55D-04 MaxDP=1.58D-01 DE=-4.59D-04 OVMax= 7.42D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.89D-04    CP:  8.63D-01  1.33D-01  4.76D-01  1.01D+00  8.70D-01
                    CP:  1.19D+00  1.55D+00
 E= -2747.56170395659     Delta-E=       -0.000166630970 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.56170395659     IErMin= 8 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-05 BMatP= 5.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.791D-04 0.426D-04-0.760D-03-0.149D-01-0.468D-01-0.113D+00
 Coeff-Com:  0.200D+00 0.976D+00
 Coeff:      0.791D-04 0.426D-04-0.760D-03-0.149D-01-0.468D-01-0.113D+00
 Coeff:      0.200D+00 0.976D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=3.42D-02 DE=-1.67D-04 OVMax= 4.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  8.63D-01  1.32D-01  4.79D-01  1.00D+00  8.75D-01
                    CP:  1.17D+00  1.76D+00  1.59D+00
 E= -2747.56173736154     Delta-E=       -0.000033404943 Rises=F Damp=F
 DIIS: error= 8.34D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.56173736154     IErMin= 9 ErrMin= 8.34D-05
 ErrMax= 8.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-05 BMatP= 4.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-04 0.153D-03-0.120D-02 0.328D-02-0.768D-02-0.797D-01
 Coeff-Com: -0.384D-01 0.406D+00 0.717D+00
 Coeff:      0.609D-04 0.153D-03-0.120D-02 0.328D-02-0.768D-02-0.797D-01
 Coeff:     -0.384D-01 0.406D+00 0.717D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.12D-04 MaxDP=1.64D-02 DE=-3.34D-05 OVMax= 1.54D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.30D-05    CP:  8.63D-01  1.32D-01  4.81D-01  9.97D-01  8.76D-01
                    CP:  1.13D+00  1.83D+00  1.87D+00  1.48D+00
 E= -2747.56174660701     Delta-E=       -0.000009245477 Rises=F Damp=F
 DIIS: error= 7.66D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.56174660701     IErMin=10 ErrMin= 7.66D-05
 ErrMax= 7.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.57D-06 BMatP= 1.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04-0.329D-05 0.529D-03 0.293D-02 0.105D-01 0.179D-01
 Coeff-Com: -0.579D-01-0.215D+00 0.693D-01 0.117D+01
 Coeff:     -0.128D-04-0.329D-05 0.529D-03 0.293D-02 0.105D-01 0.179D-01
 Coeff:     -0.579D-01-0.215D+00 0.693D-01 0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.72D-02 DE=-9.25D-06 OVMax= 1.38D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  8.63D-01  1.32D-01  4.82D-01  9.92D-01  8.78D-01
                    CP:  1.08D+00  1.90D+00  2.17D+00  1.98D+00  1.93D+00
 E= -2747.56175482768     Delta-E=       -0.000008220668 Rises=F Damp=F
 DIIS: error= 6.33D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.56175482768     IErMin=11 ErrMin= 6.33D-05
 ErrMax= 6.33D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-06 BMatP= 4.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04-0.583D-04 0.394D-03-0.619D-03 0.348D-02 0.285D-01
 Coeff-Com:  0.577D-02-0.145D+00-0.220D+00 0.107D+00 0.122D+01
 Coeff:     -0.193D-04-0.583D-04 0.394D-03-0.619D-03 0.348D-02 0.285D-01
 Coeff:      0.577D-02-0.145D+00-0.220D+00 0.107D+00 0.122D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.31D-05 MaxDP=1.40D-02 DE=-8.22D-06 OVMax= 1.43D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  8.62D-01  1.32D-01  4.82D-01  9.90D-01  8.81D-01
                    CP:  1.04D+00  1.91D+00  2.32D+00  2.29D+00  2.69D+00
                    CP:  1.87D+00
 E= -2747.56176135093     Delta-E=       -0.000006523253 Rises=F Damp=F
 DIIS: error= 5.19D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.56176135093     IErMin=12 ErrMin= 5.19D-05
 ErrMax= 5.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-06 BMatP= 2.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.408D-05 0.203D-04-0.848D-03-0.316D-02-0.128D-01-0.198D-01
 Coeff-Com:  0.727D-01 0.263D+00-0.723D-01-0.141D+01-0.779D-01 0.226D+01
 Coeff:      0.408D-05 0.203D-04-0.848D-03-0.316D-02-0.128D-01-0.198D-01
 Coeff:      0.727D-01 0.263D+00-0.723D-01-0.141D+01-0.779D-01 0.226D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.58D-04 MaxDP=1.98D-02 DE=-6.52D-06 OVMax= 3.22D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.50D-05    CP:  8.61D-01  1.32D-01  4.81D-01  9.89D-01  8.87D-01
                    CP:  9.79D-01  1.94D+00  2.51D+00  2.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.56177131405     Delta-E=       -0.000009963114 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.56177131405     IErMin=13 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04 0.304D-04-0.660D-03-0.902D-03-0.607D-02-0.216D-01
 Coeff-Com:  0.243D-01 0.158D+00 0.875D-01-0.548D+00-0.642D+00 0.778D+00
 Coeff-Com:  0.117D+01
 Coeff:      0.116D-04 0.304D-04-0.660D-03-0.902D-03-0.607D-02-0.216D-01
 Coeff:      0.243D-01 0.158D+00 0.875D-01-0.548D+00-0.642D+00 0.778D+00
 Coeff:      0.117D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.21D-05 MaxDP=9.87D-03 DE=-9.96D-06 OVMax= 2.13D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  8.60D-01  1.32D-01  4.81D-01  9.90D-01  8.92D-01
                    CP:  9.52D-01  1.96D+00  2.58D+00  2.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.91D+00
 E= -2747.56177442064     Delta-E=       -0.000003106596 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.56177442064     IErMin=14 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-07 BMatP= 6.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.546D-05 0.878D-05-0.229D-04 0.579D-03 0.175D-02-0.286D-02
 Coeff-Com: -0.135D-01-0.240D-01 0.653D-01 0.243D+00-0.280D+00-0.436D+00
 Coeff-Com:  0.581D+00 0.865D+00
 Coeff:      0.546D-05 0.878D-05-0.229D-04 0.579D-03 0.175D-02-0.286D-02
 Coeff:     -0.135D-01-0.240D-01 0.653D-01 0.243D+00-0.280D+00-0.436D+00
 Coeff:      0.581D+00 0.865D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.49D-05 MaxDP=4.98D-03 DE=-3.11D-06 OVMax= 9.33D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.03D-06    CP:  8.59D-01  1.32D-01  4.81D-01  9.90D-01  8.95D-01
                    CP:  9.46D-01  1.97D+00  2.60D+00  2.76D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.24D+00  1.52D+00
 E= -2747.56177497280     Delta-E=       -0.000000552152 Rises=F Damp=F
 DIIS: error= 6.16D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.56177497280     IErMin=15 ErrMin= 6.16D-06
 ErrMax= 6.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-08 BMatP= 2.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-06-0.529D-05 0.192D-03 0.433D-03 0.219D-02 0.470D-02
 Coeff-Com: -0.111D-01-0.496D-01-0.206D-02 0.229D+00 0.810D-01-0.359D+00
 Coeff-Com: -0.133D+00 0.307D+00 0.931D+00
 Coeff:     -0.739D-06-0.529D-05 0.192D-03 0.433D-03 0.219D-02 0.470D-02
 Coeff:     -0.111D-01-0.496D-01-0.206D-02 0.229D+00 0.810D-01-0.359D+00
 Coeff:     -0.133D+00 0.307D+00 0.931D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.86D-05 MaxDP=2.12D-03 DE=-5.52D-07 OVMax= 3.72D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.20D-06    CP:  8.59D-01  1.33D-01  4.80D-01  9.91D-01  8.96D-01
                    CP:  9.45D-01  1.97D+00  2.61D+00  2.77D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.33D+00  1.75D+00  1.57D+00
 E= -2747.56177508054     Delta-E=       -0.000000107742 Rises=F Damp=F
 DIIS: error= 5.22D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.56177508054     IErMin=16 ErrMin= 5.22D-06
 ErrMax= 5.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-08 BMatP= 5.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.959D-06-0.272D-05 0.335D-04-0.110D-03-0.302D-03 0.446D-03
 Coeff-Com:  0.183D-02 0.432D-02-0.123D-01-0.416D-01 0.563D-01 0.761D-01
 Coeff-Com: -0.113D+00-0.172D+00 0.270D-03 0.120D+01
 Coeff:     -0.959D-06-0.272D-05 0.335D-04-0.110D-03-0.302D-03 0.446D-03
 Coeff:      0.183D-02 0.432D-02-0.123D-01-0.416D-01 0.563D-01 0.761D-01
 Coeff:     -0.113D+00-0.172D+00 0.270D-03 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.14D-06 MaxDP=4.27D-04 DE=-1.08D-07 OVMax= 1.56D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  8.59D-01  1.33D-01  4.80D-01  9.91D-01  8.97D-01
                    CP:  9.45D-01  1.97D+00  2.61D+00  2.78D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00  1.81D+00  1.73D+00
                    CP:  1.30D+00
 E= -2747.56177512704     Delta-E=       -0.000000046503 Rises=F Damp=F
 DIIS: error= 4.11D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.56177512704     IErMin=17 ErrMin= 4.11D-06
 ErrMax= 4.11D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-08 BMatP= 2.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-06 0.218D-05-0.835D-04-0.186D-03-0.962D-03-0.193D-02
 Coeff-Com:  0.535D-02 0.231D-01 0.650D-04-0.108D+00-0.322D-01 0.169D+00
 Coeff-Com:  0.506D-01-0.153D+00-0.432D+00 0.126D+00 0.135D+01
 Coeff:     -0.183D-06 0.218D-05-0.835D-04-0.186D-03-0.962D-03-0.193D-02
 Coeff:      0.535D-02 0.231D-01 0.650D-04-0.108D+00-0.322D-01 0.169D+00
 Coeff:      0.506D-01-0.153D+00-0.432D+00 0.126D+00 0.135D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.75D-06 MaxDP=6.79D-04 DE=-4.65D-08 OVMax= 1.53D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.04D-06    CP:  8.59D-01  1.33D-01  4.80D-01  9.91D-01  8.97D-01
                    CP:  9.43D-01  1.97D+00  2.62D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00  1.85D+00  1.71D+00
                    CP:  1.43D+00  2.33D+00
 E= -2747.56177516717     Delta-E=       -0.000000040131 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.56177516717     IErMin=18 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.68D-09 BMatP= 1.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.748D-06 0.204D-05-0.698D-04 0.622D-04-0.921D-05-0.994D-03
 Coeff-Com:  0.917D-04 0.389D-02 0.998D-02-0.390D-03-0.513D-01-0.890D-02
 Coeff-Com:  0.948D-01 0.969D-01-0.117D+00-0.936D+00 0.395D+00 0.151D+01
 Coeff:      0.748D-06 0.204D-05-0.698D-04 0.622D-04-0.921D-05-0.994D-03
 Coeff:      0.917D-04 0.389D-02 0.998D-02-0.390D-03-0.513D-01-0.890D-02
 Coeff:      0.948D-01 0.969D-01-0.117D+00-0.936D+00 0.395D+00 0.151D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.20D-06 MaxDP=1.05D-03 DE=-4.01D-08 OVMax= 2.24D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  8.59D-01  1.33D-01  4.80D-01  9.91D-01  8.97D-01
                    CP:  9.41D-01  1.97D+00  2.63D+00  2.81D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00  1.89D+00  1.58D+00
                    CP:  1.43D+00  3.00D+00  2.34D+00
 E= -2747.56177520264     Delta-E=       -0.000000035464 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.56177520264     IErMin=19 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-09 BMatP= 7.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-06-0.105D-05 0.535D-04 0.737D-04 0.505D-03 0.998D-03
 Coeff-Com: -0.304D-02-0.132D-01-0.863D-03 0.584D-01 0.214D-01-0.913D-01
 Coeff-Com: -0.345D-01 0.850D-01 0.249D+00-0.457D-01-0.792D+00-0.632D-01
 Coeff-Com:  0.163D+01
 Coeff:      0.391D-06-0.105D-05 0.535D-04 0.737D-04 0.505D-03 0.998D-03
 Coeff:     -0.304D-02-0.132D-01-0.863D-03 0.584D-01 0.214D-01-0.913D-01
 Coeff:     -0.345D-01 0.850D-01 0.249D+00-0.457D-01-0.792D+00-0.632D-01
 Coeff:      0.163D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.35D-06 MaxDP=5.66D-04 DE=-3.55D-08 OVMax= 1.98D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.85D-07    CP:  8.59D-01  1.33D-01  4.80D-01  9.91D-01  8.98D-01
                    CP:  9.39D-01  1.98D+00  2.63D+00  2.82D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.51D+00  1.91D+00  1.46D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00  2.10D+00
 E= -2747.56177521819     Delta-E=       -0.000000015554 Rises=F Damp=F
 DIIS: error= 7.44D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177521819     IErMin=20 ErrMin= 7.44D-07
 ErrMax= 7.44D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.86D-10 BMatP= 2.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-06-0.883D-06 0.324D-04-0.108D-04 0.609D-04 0.403D-03
 Coeff-Com: -0.373D-03-0.257D-02-0.297D-02 0.704D-02 0.179D-01-0.873D-02
 Coeff-Com: -0.313D-01-0.224D-01 0.615D-01 0.315D+00-0.236D+00-0.514D+00
 Coeff-Com:  0.216D+00 0.120D+01
 Coeff:     -0.156D-06-0.883D-06 0.324D-04-0.108D-04 0.609D-04 0.403D-03
 Coeff:     -0.373D-03-0.257D-02-0.297D-02 0.704D-02 0.179D-01-0.873D-02
 Coeff:     -0.313D-01-0.224D-01 0.615D-01 0.315D+00-0.236D+00-0.514D+00
 Coeff:      0.216D+00 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.79D-06 MaxDP=3.23D-04 DE=-1.56D-08 OVMax= 8.56D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.56177522098     Delta-E=       -0.000000002793 Rises=F Damp=F
 DIIS: error= 2.47D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177522098     IErMin=20 ErrMin= 2.47D-07
 ErrMax= 2.47D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-10 BMatP= 7.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-06-0.834D-05-0.183D-04-0.122D-03-0.204D-03 0.804D-03
 Coeff-Com:  0.331D-02-0.239D-03-0.151D-01-0.301D-02 0.240D-01 0.485D-02
 Coeff-Com: -0.302D-01-0.612D-01 0.870D-01 0.179D+00-0.882D-01-0.451D+00
 Coeff-Com:  0.250D+00 0.110D+01
 Coeff:     -0.151D-06-0.834D-05-0.183D-04-0.122D-03-0.204D-03 0.804D-03
 Coeff:      0.331D-02-0.239D-03-0.151D-01-0.301D-02 0.240D-01 0.485D-02
 Coeff:     -0.302D-01-0.612D-01 0.870D-01 0.179D+00-0.882D-01-0.451D+00
 Coeff:      0.250D+00 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.83D-07 MaxDP=1.47D-04 DE=-2.79D-09 OVMax= 3.45D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.77D-07    CP:  1.00D+00
 E= -2747.56177522142     Delta-E=       -0.000000000434 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177522142     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.38D-11 BMatP= 2.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.902D-05-0.110D-05-0.266D-04-0.879D-04 0.234D-03 0.994D-03
 Coeff-Com:  0.477D-03-0.401D-02-0.400D-02 0.601D-02 0.710D-02-0.485D-03
 Coeff-Com: -0.240D-01-0.565D-01 0.894D-01 0.104D+00-0.146D+00-0.239D+00
 Coeff-Com:  0.238D+00 0.103D+01
 Coeff:     -0.902D-05-0.110D-05-0.266D-04-0.879D-04 0.234D-03 0.994D-03
 Coeff:      0.477D-03-0.401D-02-0.400D-02 0.601D-02 0.710D-02-0.485D-03
 Coeff:     -0.240D-01-0.565D-01 0.894D-01 0.104D+00-0.146D+00-0.239D+00
 Coeff:      0.238D+00 0.103D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.77D-07 MaxDP=2.09D-05 DE=-4.34D-10 OVMax= 1.11D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.00D+00  1.24D+00
 E= -2747.56177522161     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 6.82D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177522161     IErMin=20 ErrMin= 6.82D-08
 ErrMax= 6.82D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-11 BMatP= 6.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-05 0.348D-04 0.606D-04-0.207D-03-0.919D-03 0.136D-03
 Coeff-Com:  0.412D-02 0.134D-03-0.655D-02-0.503D-05 0.107D-01 0.143D-01
 Coeff-Com: -0.509D-01-0.318D-01 0.673D-01 0.111D+00-0.180D+00-0.317D+00
 Coeff-Com:  0.399D+00 0.980D+00
 Coeff:      0.560D-05 0.348D-04 0.606D-04-0.207D-03-0.919D-03 0.136D-03
 Coeff:      0.412D-02 0.134D-03-0.655D-02-0.503D-05 0.107D-01 0.143D-01
 Coeff:     -0.509D-01-0.318D-01 0.673D-01 0.111D+00-0.180D+00-0.317D+00
 Coeff:      0.399D+00 0.980D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=1.48D-05 DE=-1.91D-10 OVMax= 5.07D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.80D-08    CP:  1.00D+00  1.38D+00  1.36D+00
 E= -2747.56177522162     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 5.23D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177522162     IErMin=20 ErrMin= 5.23D-08
 ErrMax= 5.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.60D-12 BMatP= 2.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-05-0.706D-05-0.259D-04-0.869D-05 0.173D-05 0.123D-03
 Coeff-Com:  0.246D-04-0.248D-03-0.125D-03 0.667D-03 0.143D-02 0.247D-03
 Coeff-Com: -0.878D-02-0.392D-02 0.255D-01 0.128D-01-0.698D-01-0.118D+00
 Coeff-Com:  0.116D+00 0.104D+01
 Coeff:     -0.160D-05-0.706D-05-0.259D-04-0.869D-05 0.173D-05 0.123D-03
 Coeff:      0.246D-04-0.248D-03-0.125D-03 0.667D-03 0.143D-02 0.247D-03
 Coeff:     -0.878D-02-0.392D-02 0.255D-01 0.128D-01-0.698D-01-0.118D+00
 Coeff:      0.116D+00 0.104D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.56D-05 DE=-1.18D-11 OVMax= 1.46D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.00D+00  1.44D+00  1.11D+00  1.36D+00
 E= -2747.56177522166     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 4.43D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177522166     IErMin=20 ErrMin= 4.43D-08
 ErrMax= 4.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-12 BMatP= 3.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-05 0.373D-05 0.552D-04 0.283D-04-0.182D-03-0.126D-03
 Coeff-Com:  0.294D-03 0.253D-03-0.649D-03-0.160D-02 0.390D-02 0.377D-02
 Coeff-Com: -0.528D-02-0.149D-01 0.225D-01 0.436D-01-0.600D-01-0.152D+00
 Coeff-Com:  0.916D-02 0.115D+01
 Coeff:     -0.537D-05 0.373D-05 0.552D-04 0.283D-04-0.182D-03-0.126D-03
 Coeff:      0.294D-03 0.253D-03-0.649D-03-0.160D-02 0.390D-02 0.377D-02
 Coeff:     -0.528D-02-0.149D-01 0.225D-01 0.436D-01-0.600D-01-0.152D+00
 Coeff:      0.916D-02 0.115D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.02D-08 MaxDP=8.37D-06 DE=-4.09D-11 OVMax= 1.15D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.80D-08    CP:  1.00D+00  1.44D+00  9.60D-01  1.26D+00  1.73D+00
 E= -2747.56177522159     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 3.77D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56177522166     IErMin=20 ErrMin= 3.77D-08
 ErrMax= 3.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.89D-13 BMatP= 1.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04 0.494D-04-0.145D-04-0.259D-03 0.712D-04 0.403D-03
 Coeff-Com: -0.139D-03-0.757D-03-0.880D-03 0.251D-02 0.374D-02-0.156D-02
 Coeff-Com: -0.125D-01 0.233D-02 0.314D-01 0.320D-01-0.570D-01-0.371D+00
 Coeff-Com: -0.174D-01 0.139D+01
 Coeff:      0.198D-04 0.494D-04-0.145D-04-0.259D-03 0.712D-04 0.403D-03
 Coeff:     -0.139D-03-0.757D-03-0.880D-03 0.251D-02 0.374D-02-0.156D-02
 Coeff:     -0.125D-01 0.233D-02 0.314D-01 0.320D-01-0.570D-01-0.371D+00
 Coeff:     -0.174D-01 0.139D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.21D-08 MaxDP=1.18D-05 DE= 7.00D-11 OVMax= 1.44D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  1.46D+00  7.49D-01  1.25D+00  2.36D+00
                    CP:  1.55D+00
 E= -2747.56177522168     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.97D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177522168     IErMin=20 ErrMin= 2.97D-08
 ErrMax= 2.97D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.18D-13 BMatP= 9.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.317D-04 0.627D-05 0.161D-03-0.120D-04-0.284D-03-0.348D-04
 Coeff-Com:  0.649D-03 0.119D-02-0.358D-02-0.268D-02 0.485D-02 0.101D-01
 Coeff-Com: -0.175D-01-0.294D-01 0.509D-01 0.108D+00-0.655D-01-0.851D+00
 Coeff-Com:  0.379D-01 0.176D+01
 Coeff:     -0.317D-04 0.627D-05 0.161D-03-0.120D-04-0.284D-03-0.348D-04
 Coeff:      0.649D-03 0.119D-02-0.358D-02-0.268D-02 0.485D-02 0.101D-01
 Coeff:     -0.175D-01-0.294D-01 0.509D-01 0.108D+00-0.655D-01-0.851D+00
 Coeff:      0.379D-01 0.176D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.67D-08 MaxDP=1.34D-05 DE=-8.46D-11 OVMax= 2.18D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.50D+00  5.28D-01  1.23D+00  3.00D+00
                    CP:  2.17D+00  2.47D+00
 E= -2747.56177522162     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.56177522168     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-13 BMatP= 6.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.369D-04-0.128D-03 0.953D-05 0.246D-03 0.575D-04-0.296D-04
 Coeff-Com: -0.420D-03-0.134D-02 0.494D-03 0.159D-02 0.391D-02-0.488D-02
 Coeff-Com: -0.171D-01-0.532D-02 0.500D-01 0.203D+00-0.164D+00-0.922D+00
 Coeff-Com:  0.387D+00 0.147D+01
 Coeff:     -0.369D-04-0.128D-03 0.953D-05 0.246D-03 0.575D-04-0.296D-04
 Coeff:     -0.420D-03-0.134D-02 0.494D-03 0.159D-02 0.391D-02-0.488D-02
 Coeff:     -0.171D-01-0.532D-02 0.500D-01 0.203D+00-0.164D+00-0.922D+00
 Coeff:      0.387D+00 0.147D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.04D-08 MaxDP=9.64D-06 DE= 5.46D-11 OVMax= 2.08D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.02D-08    CP:  1.00D+00  1.52D+00  4.17D-01  1.21D+00  3.00D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00
 E= -2747.56177522167     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 6.96D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.56177522168     IErMin=20 ErrMin= 6.96D-09
 ErrMax= 6.96D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.28D-14 BMatP= 3.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-04-0.470D-04 0.434D-04 0.107D-03 0.393D-04-0.298D-03
 Coeff-Com: -0.375D-03 0.746D-03-0.900D-04-0.578D-03 0.226D-02 0.505D-03
 Coeff-Com: -0.151D-01-0.900D-02 0.954D-01 0.159D+00-0.395D+00-0.346D+00
 Coeff-Com:  0.614D+00 0.895D+00
 Coeff:     -0.206D-04-0.470D-04 0.434D-04 0.107D-03 0.393D-04-0.298D-03
 Coeff:     -0.375D-03 0.746D-03-0.900D-04-0.578D-03 0.226D-02 0.505D-03
 Coeff:     -0.151D-01-0.900D-02 0.954D-01 0.159D+00-0.395D+00-0.346D+00
 Coeff:      0.614D+00 0.895D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=2.71D-06 DE=-4.46D-11 OVMax= 8.69D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  9.54D-09    CP:  1.00D+00  1.53D+00  3.93D-01  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -2747.56177522172     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.86D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.56177522172     IErMin=20 ErrMin= 3.86D-09
 ErrMax= 3.86D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-14 BMatP= 8.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-04-0.153D-05-0.588D-04-0.910D-04-0.291D-04 0.792D-03
 Coeff-Com:  0.262D-03-0.120D-02-0.176D-02 0.353D-02 0.595D-02-0.786D-02
 Coeff-Com: -0.211D-01-0.790D-02 0.137D+00 0.797D-01-0.292D+00-0.113D+00
 Coeff-Com:  0.317D+00 0.900D+00
 Coeff:      0.311D-04-0.153D-05-0.588D-04-0.910D-04-0.291D-04 0.792D-03
 Coeff:      0.262D-03-0.120D-02-0.176D-02 0.353D-02 0.595D-02-0.786D-02
 Coeff:     -0.211D-01-0.790D-02 0.137D+00 0.797D-01-0.292D+00-0.113D+00
 Coeff:      0.317D+00 0.900D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.27D-09 MaxDP=9.06D-07 DE=-5.46D-11 OVMax= 2.78D-07

 Error on total polarization charges =  0.01423
 SCF Done:  E(UBHandHLYP) =  -2747.56177522     A.U. after   30 cycles
            NFock= 30  Conv=0.73D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739402415376D+03 PE=-9.673481010354D+03 EE= 2.603397353179D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:02:05 2021, MaxMem=  4294967296 cpu:      4281.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12804608D+03


 **** Warning!!: The largest beta MO coefficient is  0.13016992D+03

 Leave Link  801 at Mon Jul 26 18:02:05 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:02:07 2021, MaxMem=  4294967296 cpu:        26.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:02:07 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:06:38 2021, MaxMem=  4294967296 cpu:      4226.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.48D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.37D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-03 7.13D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.22D-05 6.52D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-07 3.79D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-09 4.81D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-11 3.32D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-13 3.36D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.81D-15 5.87D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.10D-15 1.18D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D-15 2.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 18:24:45 2021, MaxMem=  4294967296 cpu:     17227.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Jul 26 18:24:55 2021, MaxMem=  4294967296 cpu:       148.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 18:24:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 18:28:27 2021, MaxMem=  4294967296 cpu:      3389.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.51865276D+00-2.42459143D+00-8.94462167D-01
 Polarizability= 1.78352703D+02 3.71193134D-01 1.56735289D+02
                -7.21953002D+00 1.65933669D+00 1.30758034D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000228316    0.002776522    0.002682721
      2        6           0.013365580    0.008005119   -0.010943113
      3        6          -0.008260845   -0.008398183    0.002808784
      4        1          -0.005755026    0.001854159    0.003740244
      5        1           0.005024629    0.000590862   -0.000427302
      6        1          -0.001219827    0.001928718   -0.002055583
      7        7           0.003623697   -0.006166977    0.005554779
      8        1          -0.010954998    0.002721004   -0.004801106
      9        1          -0.004522493    0.000891812    0.000207666
     10        1           0.003636800    0.001831095   -0.001252539
     11        8          -0.003005646   -0.005108829    0.001151019
     12        1           0.000010054    0.001049204   -0.000818000
     13        8           0.001720546   -0.002546227   -0.000307771
     14        1           0.001385663   -0.000086520    0.000791017
     15        6          -0.000044151   -0.005267289   -0.008582146
     16        8          -0.001848188   -0.011687531    0.009042914
     17        1          -0.001747553    0.001882703    0.000970554
     18        1           0.000461046    0.002526741    0.000569145
     19        1          -0.001384494    0.001519576   -0.000400979
     20        6           0.006435800    0.006394031    0.005476085
     21        1           0.002421037    0.000701704   -0.001284545
     22        7          -0.003866165   -0.002153136   -0.010265308
     23        6           0.003016427   -0.002726186    0.009071308
     24        1           0.000036316    0.000283052    0.000476053
     25        8          -0.002154730   -0.001045180    0.000631251
     26        1           0.006420735    0.004297140    0.002131397
     27       29          -0.002299410    0.004336114   -0.003584562
     28       17          -0.000723117    0.001596503   -0.000581981
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013365580 RMS     0.004537187
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 18:28:28 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.032528911 RMS     0.006193072
 Search for a local minimum.
 Step number   6 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61931D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.19D-02 DEPred=-5.64D-02 R= 9.19D-01
 TightC=F SS=  1.41D+00  RLast= 1.85D+00 DXNew= 2.4000D+00 5.5575D+00
 Trust test= 9.19D-01 RLast= 1.85D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00325  -0.00207  -0.00088   0.00222   0.00309
     Eigenvalues ---    0.00370   0.00467   0.00915   0.01208   0.01328
     Eigenvalues ---    0.01531   0.02051   0.02161   0.03094   0.03684
     Eigenvalues ---    0.03714   0.03899   0.03995   0.04241   0.04445
     Eigenvalues ---    0.04628   0.04797   0.04816   0.05045   0.05615
     Eigenvalues ---    0.05670   0.05763   0.05945   0.06388   0.06727
     Eigenvalues ---    0.07491   0.07590   0.07926   0.08676   0.09306
     Eigenvalues ---    0.09778   0.10144   0.10185   0.11881   0.12597
     Eigenvalues ---    0.12919   0.13405   0.15444   0.15868   0.16641
     Eigenvalues ---    0.17027   0.17303   0.18616   0.20256   0.21476
     Eigenvalues ---    0.23859   0.24965   0.25305   0.29006   0.31165
     Eigenvalues ---    0.31661   0.33512   0.34212   0.35074   0.35779
     Eigenvalues ---    0.35787   0.36365   0.36398   0.37401   0.37652
     Eigenvalues ---    0.38244   0.38365   0.46404   0.46818   0.47997
     Eigenvalues ---    0.48018   0.51648   0.53110   0.55955   0.56180
     Eigenvalues ---    0.83205   0.90175   1.22262
 Eigenvalue     1 is  -3.25D-03 should be greater than     0.000000 Eigenvector:
                          D49       D48       D47       D46       D45
   1                   -0.37015  -0.36924  -0.36234  -0.34198  -0.34107
                          D44       D61       D63       D65       D62
   1                   -0.33417   0.14541   0.13637   0.13443   0.12497
 Eigenvalue     2 is  -2.07D-03 should be greater than     0.000000 Eigenvector:
                          D42       D39       D41       D36       D43
   1                   -0.33935  -0.33222  -0.32867  -0.32508  -0.32449
                          D38       D40       D35       D37       D48
   1                   -0.32154  -0.31736  -0.31440  -0.31022   0.08300
 Eigenvalue     3 is  -8.82D-04 should be greater than     0.000000 Eigenvector:
                          D13       D16       D12       D11       D15
   1                   -0.39652  -0.38498  -0.35203  -0.35022  -0.34048
                          D14       A17       A16       D2        D1
   1                   -0.33868  -0.21139   0.14211  -0.13398  -0.13366
 RFO step:  Lambda=-1.53525041D-02 EMin=-3.24854122D-03
 Quintic linear search produced a step of  0.19217.
 Iteration  1 RMS(Cart)=  0.20612937 RMS(Int)=  0.02871826
 Iteration  2 RMS(Cart)=  0.04777751 RMS(Int)=  0.00401599
 Iteration  3 RMS(Cart)=  0.00248445 RMS(Int)=  0.00366321
 Iteration  4 RMS(Cart)=  0.00000404 RMS(Int)=  0.00366321
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00366321
 ITry= 1 IFail=0 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86087   0.00071   0.00998  -0.00321   0.00953   2.87040
    R2        2.44700   0.00481  -0.00208   0.00859   0.00652   2.45352
    R3        2.30229   0.00438  -0.00112   0.00461   0.00335   2.30564
    R4        2.83625   0.00824  -0.00620   0.03008   0.01996   2.85621
    R5        2.77369   0.00519  -0.00032   0.00184   0.00549   2.77919
    R6        2.05170   0.00436  -0.00233   0.01025   0.00694   2.05864
    R7        2.03973   0.00282   0.00248   0.00557   0.00806   2.04778
    R8        2.05232  -0.00105  -0.00072  -0.00084  -0.00156   2.05076
    R9        2.05334   0.00014  -0.00037  -0.00089  -0.00125   2.05209
   R10        3.99042   0.00221   0.05396  -0.01063   0.04660   4.03702
   R11        1.91630  -0.00100  -0.00013  -0.00212  -0.00225   1.91405
   R12        1.90766   0.00008   0.00013   0.00078   0.00092   1.90857
   R13        3.82746   0.00137   0.00086   0.00189   0.00163   3.82909
   R14        1.81447  -0.00035   0.00025  -0.00111  -0.00086   1.81360
   R15        3.96404   0.00396   0.01349  -0.00652   0.00335   3.96739
   R16        2.04273   0.00123   0.00130   0.00397   0.00528   2.04800
   R17        2.05124  -0.00019   0.00004  -0.00226  -0.00222   2.04902
   R18        2.05890  -0.00188   0.00028  -0.00317  -0.00288   2.05602
   R19        2.87543   0.00307  -0.00251   0.00620   0.00368   2.87912
   R20        2.28872   0.00207  -0.00028   0.00195   0.00167   2.29039
   R21        1.90780   0.00014  -0.00002  -0.00058  -0.00059   1.90721
   R22        2.86930   0.01314   0.00511  -0.00734  -0.00223   2.86707
   R23        2.46623  -0.00006  -0.00156   0.01242   0.01086   2.47709
   R24        1.91434  -0.00038  -0.00010  -0.00116  -0.00126   1.91308
   R25        2.75520   0.02288   0.00084   0.01375   0.01459   2.76979
   R26        3.83379   0.00431   0.00149  -0.01840  -0.01691   3.81689
   R27        2.04459   0.00485  -0.00348   0.01956   0.01607   2.06066
   R28        1.81213  -0.00018  -0.00014   0.00213   0.00199   1.81412
   R29        4.29528   0.00114  -0.00053   0.00659   0.00606   4.30133
    A1        2.14445  -0.00269   0.00261  -0.00901  -0.00932   2.13513
    A2        2.04656   0.00145  -0.00642   0.01806   0.01620   2.06275
    A3        2.08564   0.00144   0.00351  -0.00319  -0.00260   2.08304
    A4        2.14772  -0.00174  -0.03316  -0.01928  -0.06711   2.08061
    A5        1.86712  -0.00337  -0.00404  -0.02269  -0.03911   1.82801
    A6        1.68308   0.00297   0.04470   0.03969   0.08780   1.77088
    A7        2.03807   0.00261  -0.00613   0.00002  -0.03165   2.00642
    A8        1.76292   0.00745   0.01621   0.06018   0.07863   1.84155
    A9        1.85600   0.00560  -0.00195   0.03946   0.03391   1.88991
   A10        2.00639  -0.00658  -0.00358  -0.04388  -0.04241   1.96398
   A11        1.95469   0.00215   0.00473   0.00177   0.00518   1.95987
   A12        1.91646  -0.00096   0.00001  -0.01499  -0.01449   1.90198
   A13        1.86956  -0.00246  -0.00299  -0.01051  -0.01287   1.85670
   A14        1.40445   0.00521   0.01327   0.06582   0.08348   1.48793
   A15        1.85682   0.00228   0.00371   0.02843   0.03092   1.88774
   A16        2.42280  -0.00288  -0.01157   0.01421  -0.00306   2.41973
   A17        1.88814  -0.00105   0.00134  -0.07164  -0.06926   1.81888
   A18        1.95949  -0.00128   0.00259  -0.02896  -0.02633   1.93316
   A19        1.90610  -0.00011  -0.00294   0.02131   0.01456   1.92066
   A20        1.86458   0.00271  -0.00494   0.01723   0.01881   1.88339
   A21        1.86102   0.00028   0.00145  -0.00387  -0.00113   1.85989
   A22        1.83584  -0.00025   0.00327   0.03422   0.03501   1.87085
   A23        2.03808  -0.00151   0.00120  -0.04245  -0.04245   1.99563
   A24        1.99046  -0.00110   0.00068  -0.00575  -0.00507   1.98539
   A25        1.97416  -0.00044  -0.00257   0.00242  -0.00020   1.97396
   A26        1.89419  -0.00075  -0.00270  -0.00968  -0.01235   1.88184
   A27        1.89076  -0.00004  -0.00236   0.02688   0.02468   1.91544
   A28        1.92659   0.00095   0.00034   0.01241   0.01286   1.93945
   A29        1.82588   0.00112   0.00108   0.01750   0.01834   1.84422
   A30        1.92473  -0.00026   0.00349  -0.01141  -0.00804   1.91669
   A31        1.99693  -0.00105  -0.00002  -0.03466  -0.03472   1.96221
   A32        2.05309   0.02038  -0.00287   0.06154   0.05865   2.11174
   A33        2.10249  -0.01333   0.00051  -0.01249  -0.01202   2.09047
   A34        2.12360  -0.00695   0.00219  -0.04765  -0.04549   2.07811
   A35        1.86237   0.00461   0.00138   0.00606   0.00700   1.86937
   A36        1.91712  -0.01089   0.00115  -0.01832  -0.01714   1.89998
   A37        2.00664  -0.01292   0.00247  -0.02175  -0.01940   1.98723
   A38        1.95257  -0.00705  -0.00248  -0.01187  -0.01420   1.93837
   A39        1.88439  -0.00697  -0.00202  -0.02155  -0.02364   1.86076
   A40        1.84253   0.03253  -0.00068   0.06610   0.06556   1.90809
   A41        2.05355  -0.00921  -0.02164  -0.00157  -0.03021   2.02334
   A42        2.06713  -0.02276  -0.01815  -0.03695  -0.06212   2.00501
   A43        1.91214   0.00495   0.03018  -0.00858   0.02503   1.93716
   A44        1.83051   0.02866  -0.01208   0.06568   0.04256   1.87307
   A45        1.76085  -0.00225   0.04001  -0.02774   0.01345   1.77430
   A46        1.79968   0.00483   0.01558   0.01049   0.02772   1.82740
   A47        1.97686   0.00019   0.00023   0.00518   0.00541   1.98227
   A48        1.39438  -0.00104  -0.00109  -0.01351  -0.01835   1.37603
   A49        1.70367   0.00038  -0.00168  -0.00177  -0.00176   1.70191
   A50        1.54021   0.00149  -0.00357   0.01342   0.01136   1.55156
   A51        2.90301  -0.00147  -0.00088  -0.04205  -0.04208   2.86093
   A52        1.65664  -0.00100   0.00629  -0.00275   0.00281   1.65945
   A53        2.93459   0.00045  -0.00466  -0.00009  -0.00699   2.92760
   A54        3.21676  -0.00088   0.00026  -0.02422  -0.02405   3.19272
    D1        0.16074  -0.00035   0.08463   0.03720   0.11587   0.27662
    D2        2.59580  -0.00262  -0.03003  -0.01739  -0.04479   2.55101
    D3       -1.87902   0.00568   0.00132   0.05580   0.05981  -1.81921
    D4       -3.10423   0.00164   0.08177   0.09216   0.16652  -2.93771
    D5       -0.66917  -0.00062  -0.03289   0.03757   0.00586  -0.66331
    D6        1.13919   0.00767  -0.00154   0.11075   0.11046   1.24965
    D7       -0.21397   0.00196   0.00014   0.07914   0.07850  -0.13547
    D8        3.05365  -0.00007   0.00366   0.02158   0.02602   3.07968
    D9        0.24662   0.00200   0.02168  -0.04848  -0.02525   0.22137
   D10       -3.01402   0.00361   0.01890   0.00404   0.02329  -2.99073
   D11       -2.43476  -0.00474  -0.09128  -0.17590  -0.26017  -2.69493
   D12        1.72384  -0.00344  -0.08748  -0.15782  -0.23900   1.48484
   D13       -0.39805  -0.00319  -0.09349  -0.16394  -0.25207  -0.65012
   D14        1.47588   0.00010   0.03366  -0.10728  -0.07926   1.39663
   D15       -0.64870   0.00140   0.03746  -0.08920  -0.05809  -0.70678
   D16       -2.77059   0.00164   0.03145  -0.09533  -0.07116  -2.84175
   D17       -1.27714   0.00005   0.02353  -0.03273  -0.00947  -1.28661
   D18        2.94576   0.00056   0.02202  -0.02401  -0.00121   2.94456
   D19        0.72670   0.00069   0.02594   0.00339   0.02954   0.75624
   D20        1.20908  -0.00387  -0.08482  -0.09155  -0.17846   1.03063
   D21       -0.85120  -0.00336  -0.08633  -0.08283  -0.17019  -1.02139
   D22       -3.07026  -0.00323  -0.08241  -0.05543  -0.13945   3.07348
   D23       -3.02764  -0.00486  -0.02862  -0.09048  -0.12013   3.13542
   D24        1.19526  -0.00436  -0.03013  -0.08176  -0.11186   1.08340
   D25       -1.02379  -0.00423  -0.02621  -0.05436  -0.08112  -1.10491
   D26       -0.49407  -0.00068  -0.01263  -0.02820  -0.04463  -0.53870
   D27        2.41008  -0.00210  -0.01308  -0.06886  -0.08429   2.32579
   D28        1.59156  -0.00097  -0.01034  -0.03607  -0.04743   1.54413
   D29       -1.78747  -0.00239  -0.01079  -0.07672  -0.08708  -1.87456
   D30       -2.63258  -0.00166  -0.00558  -0.04087  -0.04922  -2.68181
   D31        0.27157  -0.00308  -0.00603  -0.08153  -0.08888   0.18269
   D32        0.15094  -0.00063  -0.00533   0.04277   0.03720   0.18813
   D33       -3.06583   0.00025  -0.00559   0.06699   0.06124  -3.00458
   D34       -1.25560   0.00081   0.00591   0.07089   0.07756  -1.17805
   D35       -1.79419   0.00580  -0.07322   0.25607   0.18526  -1.60894
   D36        2.25763  -0.00449   0.02206   0.19463   0.21435   2.47198
   D37        0.20184   0.00077  -0.01151   0.21293   0.20146   0.40330
   D38        2.39606   0.00629  -0.07231   0.26749   0.19763   2.59368
   D39        0.16470  -0.00401   0.02297   0.20605   0.22672   0.39142
   D40       -1.89110   0.00126  -0.01060   0.22435   0.21383  -1.67726
   D41        0.34371   0.00572  -0.07608   0.27584   0.20202   0.54573
   D42       -1.88765  -0.00458   0.01919   0.21440   0.23112  -1.65653
   D43        2.33974   0.00069  -0.01438   0.23271   0.21823   2.55797
   D44       -3.08975   0.00458   0.05881   0.30838   0.36628  -2.72347
   D45       -0.74974  -0.00775  -0.02597   0.31899   0.29366  -0.45608
   D46        1.11548   0.00474   0.00182   0.33942   0.34169   1.45717
   D47        0.14745   0.00406   0.06104   0.29216   0.35217   0.49962
   D48        2.48746  -0.00827  -0.02375   0.30278   0.27955   2.76701
   D49       -1.93051   0.00422   0.00405   0.32320   0.32759  -1.60292
   D50        3.12884  -0.00075   0.00670   0.06827   0.07515  -3.07920
   D51       -0.11103   0.00161   0.00426   0.08885   0.09294  -0.01809
   D52       -0.92057   0.00135  -0.06861  -0.07577  -0.14378  -1.06435
   D53        3.03014   0.00601   0.01785  -0.10666  -0.08899   2.94115
   D54        1.19362  -0.00219  -0.02737  -0.10083  -0.12868   1.06494
   D55        1.14427  -0.00440  -0.06768  -0.08757  -0.15460   0.98968
   D56       -1.18821   0.00026   0.01878  -0.11846  -0.09980  -1.28801
   D57       -3.02472  -0.00794  -0.02644  -0.11263  -0.13950   3.11897
   D58       -3.09357   0.00294  -0.07185  -0.08022  -0.15147   3.03815
   D59        0.85714   0.00760   0.01461  -0.11112  -0.09667   0.76046
   D60       -0.97938  -0.00060  -0.03061  -0.10528  -0.13637  -1.11575
   D61        2.11632  -0.00521   0.00117  -0.12627  -0.12435   1.99197
   D62       -0.79275  -0.00383   0.00156  -0.08561  -0.08447  -0.87722
   D63        0.03986   0.00201  -0.00071  -0.10495  -0.10529  -0.06543
   D64       -2.86921   0.00340  -0.00033  -0.06429  -0.06542  -2.93462
   D65       -2.05101  -0.00357   0.00362  -0.11542  -0.11116  -2.16217
   D66        1.32311  -0.00219   0.00401  -0.07476  -0.07129   1.25182
         Item               Value     Threshold  Converged?
 Maximum Force            0.032529     0.000450     NO 
 RMS     Force            0.006193     0.000300     NO 
 Maximum Displacement     1.120232     0.001800     NO 
 RMS     Displacement     0.232822     0.001200     NO 
 Predicted change in Energy=-1.962527D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 18:28:28 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.238081   -0.933238   -0.756153
      2          6           0       -2.890450    0.288029   -0.131550
      3          6           0       -4.292032    0.173417    0.422425
      4          1           0       -4.748706    1.155821    0.397813
      5          1           0       -4.307002   -0.197223    1.442276
      6          1           0       -4.922198   -0.472462   -0.181686
      7          7           0       -1.889571    0.804229    0.814328
      8          1           0       -2.888320    0.986163   -0.967829
      9          1           0       -1.830182    0.211275    1.633341
     10          1           0       -2.162137    1.720168    1.141147
     11          8           0       -2.919468   -1.980814   -1.108286
     12          1           0       -3.837938   -1.955716   -0.831087
     13          8           0       -1.043297   -0.887541   -0.999120
     14          1           0        4.859319    0.077589   -0.390648
     15          6           0        3.995801   -0.395029   -0.843965
     16          8           0        1.007833   -0.713537    1.256387
     17          1           0        1.849359    0.983772   -1.820037
     18          1           0        4.000078   -0.150580   -1.900336
     19          1           0        4.099448   -1.476847   -0.792323
     20          6           0        2.182321   -0.727917    0.957432
     21          1           0        1.387817   -0.565716   -1.645040
     22          7           0        1.588206    0.287259   -1.137939
     23          6           0        2.702674    0.096122   -0.205344
     24          1           0        3.946694   -1.297842    1.414155
     25          8           0        3.035065   -1.390581    1.700365
     26          1           0        2.843408    1.071557    0.261355
     27         29           0       -0.081599    0.747145   -0.098765
     28         17           0        0.602138    2.844097    0.463585
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518949   0.000000
     3  C    2.613895   1.511441   0.000000
     4  H    3.463964   2.118113   1.083640   0.000000
     5  H    3.107289   2.172329   1.085215   1.765427   0.000000
     6  H    2.783310   2.169991   1.085919   1.737017   1.758259
     7  N    2.367839   1.470682   2.514623   2.910627   2.690947
     8  H    2.037576   1.089385   2.136298   2.314044   3.036720
     9  H    2.680667   2.060316   2.743803   3.307035   2.517541
    10  H    3.262833   2.049688   2.728636   2.749794   2.892665
    11  O    1.298346   2.470324   2.977871   3.931021   3.407611
    12  H    1.900164   2.534063   2.512111   3.467183   2.912130
    13  O    1.220094   2.355125   3.701445   4.456097   4.133851
    14  H    7.178331   7.756954   9.187899   9.700432   9.351821
    15  C    6.257688   6.956620   8.403276   8.967360   8.614091
    16  O    3.825512   4.257478   5.437899   6.113051   5.343090
    17  H    4.638312   5.079452   6.588019   6.962967   7.066697
    18  H    6.390331   7.127438   8.617383   9.139442   8.954486
    19  H    6.360903   7.239481   8.638051   9.307911   8.792001
    20  C    4.745365   5.286874   6.558650   7.204220   6.529014
    21  H    3.751310   4.617695   6.089451   6.692821   6.488318
    22  N    4.034333   4.590336   6.084808   6.577947   6.453348
    23  C    5.076813   5.596902   7.023245   7.550485   7.206681
    24  H    6.564649   7.186844   8.427617   9.091941   8.326803
    25  O    5.835213   6.425370   7.600366   8.292641   7.442893
    26  H    5.556622   5.800467   7.193546   7.593807   7.357495
    27  Cu   2.811807   2.846315   4.281185   4.711209   4.595722
    28  Cl   4.880867   4.368735   5.575583   5.611250   5.857228
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437850   0.000000
     8  H    2.623408   2.051020   0.000000
     9  H    3.649984   1.012869   2.913107   0.000000
    10  H    3.765030   1.009974   2.348166   1.621483   0.000000
    11  O    2.672946   3.537456   2.970463   3.675367   4.396677
    12  H    1.948688   3.757768   3.094370   3.847122   4.495569
    13  O    3.985770   2.620469   2.629801   2.959128   3.554250
    14  H    9.799198   6.894018   7.822055   6.990266   7.371927
    15  C    8.942892   6.231032   7.022404   6.359774   6.806977
    16  O    6.106672   3.300604   4.797513   3.008605   3.998114
    17  H    7.117499   4.577304   4.813716   5.105055   5.040138
    18  H    9.091996   6.555077   7.043563   6.827133   7.122023
    19  H    9.097899   6.607041   7.411216   6.625264   7.291548
    20  C    7.199795   4.352960   5.688243   4.176017   4.990109
    21  H    6.478148   4.320476   4.599162   4.659079   5.058683
    22  N    6.623968   4.021634   4.533948   4.401266   4.616550
    23  C    7.646079   4.757086   5.712510   4.892934   5.302542
    24  H    9.049045   6.232214   7.589990   5.974762   6.819145
    25  O    8.228189   5.463908   6.917706   5.122603   6.082795
    26  H    7.930001   4.772665   5.862669   4.946198   5.123496
    27  Cu   4.992566   2.026267   2.947895   2.518906   2.610133
    28  Cl   6.475664   3.239243   4.205254   3.770446   3.059987
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959717   0.000000
    13  O    2.174208   2.996540   0.000000
    14  H    8.078462   8.942628   6.011870   0.000000
    15  C    7.099685   7.987702   5.065486   1.083756   0.000000
    16  O    4.756193   5.420522   3.053642   4.262926   3.666180
    17  H    5.660130   6.477960   3.541634   3.453140   2.731487
    18  H    7.201196   8.113958   5.175996   1.752003   1.084294
    19  H    7.044076   7.951913   5.180529   1.776237   1.087998
    20  C    5.644927   6.399204   3.776002   3.103623   2.577703
    21  H    4.565449   5.468377   2.535962   3.746820   2.733575
    22  N    5.046203   5.879467   2.885175   3.361932   2.519613
    23  C    6.061143   6.883400   3.953476   2.164670   1.523563
    24  H    7.346655   8.128617   5.558080   2.445815   2.432404
    25  O    6.610096   7.346142   4.916636   3.139388   2.896162
    26  H    6.663605   7.416077   4.531373   2.340294   2.168091
    27  Cu   4.063791   4.685279   2.099453   4.994614   4.299428
    28  Cl   6.176751   6.665483   4.332676   5.148482   4.870172
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.612950   0.000000
    18  H    4.385813   2.432858   0.000000
    19  H    3.786547   3.489090   1.731055   0.000000
    20  C    1.212024   3.279494   3.435753   2.701466   0.000000
    21  H    2.929935   1.626209   2.657333   2.985001   2.725877
    22  N    2.659177   1.009252   2.567115   3.088343   2.402944
    23  C    2.380061   2.030591   2.148748   2.183977   1.517187
    24  H    3.000534   4.479350   3.507836   2.218991   1.909561
    25  O    2.182928   4.408706   3.928601   2.711798   1.310818
    26  H    2.746995   2.308253   2.739419   3.030221   2.039526
    27  Cu   2.270879   2.597570   4.551007   4.786264   2.901155
    28  Cl   3.667408   3.198640   5.109033   5.699039   3.937023
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012360   0.000000
    23  C    2.059029   1.465710   0.000000
    24  H    4.054939   3.819450   2.472550   0.000000
    25  O    3.819105   3.600628   2.439774   0.959992   0.000000
    26  H    2.904092   2.036831   1.090453   2.856614   2.858252
    27  Cu   2.504747   2.019809   2.861358   4.764247   4.185730
    28  Cl   4.085390   3.174056   3.522937   5.407893   5.037981
                   26         27         28
    26  H    0.000000
    27  Cu   2.964894   0.000000
    28  Cl   2.864627   2.276168   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.47D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.317469   -1.180227   -0.446657
      2          6           0       -2.902319    0.151316   -0.008306
      3          6           0       -4.269682    0.180354    0.635069
      4          1           0       -4.704397    1.158417    0.465683
      5          1           0       -4.230779   -0.008356    1.703042
      6          1           0       -4.950209   -0.538696    0.188898
      7          7           0       -1.833952    0.789290    0.775585
      8          1           0       -2.935319    0.694490   -0.952039
      9          1           0       -1.738211    0.344652    1.680591
     10          1           0       -2.064996    1.756357    0.952919
     11          8           0       -3.042905   -2.249641   -0.572349
     12          1           0       -3.941902   -2.146747   -0.252548
     13          8           0       -1.139034   -1.216683   -0.760651
     14          1           0        4.810278   -0.357286   -0.662143
     15          6           0        3.910078   -0.872053   -0.977075
     16          8           0        1.049547   -0.724795    1.311277
     17          1           0        1.740125    0.388346   -2.055833
     18          1           0        3.855385   -0.813514   -2.058405
     19          1           0        3.991896   -1.931634   -0.743976
     20          6           0        2.202933   -0.829369    0.953828
     21          1           0        1.254791   -1.091675   -1.588343
     22          7           0        1.505269   -0.171211   -1.249404
     23          6           0        2.669979   -0.235657   -0.361934
     24          1           0        3.978409   -1.370241    1.402785
     25          8           0        3.084091   -1.382030    1.751556
     26          1           0        2.861264    0.800385   -0.080661
     27         29           0       -0.086942    0.515889   -0.213843
     28         17           0        0.677708    2.654541   -0.064118
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7822224      0.3362001      0.2814524
 Leave Link  202 at Mon Jul 26 18:28:28 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1567.4793160916 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2140
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.26D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     123
 GePol: Fraction of low-weight points (<1% of avg)   =       5.75%
 GePol: Cavity surface area                          =    289.787 Ang**2
 GePol: Cavity volume                                =    302.630 Ang**3
 Leave Link  301 at Mon Jul 26 18:28:28 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.18D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.89D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 18:28:30 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 18:28:30 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998889    0.043852   -0.016334   -0.005498 Ang=   5.40 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04803564943    
 Leave Link  401 at Mon Jul 26 18:28:35 2021, MaxMem=  4294967296 cpu:        67.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13738800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2128.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.73D-15 for   1813   1596.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2128.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.54D-09 for   1854   1853.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for    146.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.58D-15 for   1506    690.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    608.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.00D-16 for   2140    129.
 E= -2747.42874139062    
 DIIS: error= 2.80D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.42874139062     IErMin= 1 ErrMin= 2.80D-02
 ErrMax= 2.80D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D+00 BMatP= 1.04D+00
 IDIUse=3 WtCom= 7.20D-01 WtEn= 2.80D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.02D-02 MaxDP=9.67D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.67D-02    CP:  1.24D+00
 E= -2745.34711100045     Delta-E=        2.081630390176 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.48D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.42874139062     IErMin= 1 ErrMin= 2.80D-02
 ErrMax= 7.48D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D+01 BMatP= 1.04D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.951D+00 0.485D-01
 Coeff:      0.951D+00 0.485D-01
 Gap=     0.152 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=1.10D-01 MaxDP=1.60D+01 DE= 2.08D+00 OVMax= 6.27D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.09D-02    CP:  1.05D+00 -1.22D-01
 E= -2747.55232359796     Delta-E=       -2.205212597513 Rises=F Damp=F
 DIIS: error= 9.50D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.55232359796     IErMin= 3 ErrMin= 9.50D-03
 ErrMax= 9.50D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-01 BMatP= 1.04D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-01 0.836D-01 0.900D+00
 Coeff:      0.164D-01 0.836D-01 0.900D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.59D-03 MaxDP=1.54D+00 DE=-2.21D+00 OVMax= 2.58D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.75D-03    CP:  9.74D-01 -3.28D-02  6.98D-01
 E= -2747.57680995042     Delta-E=       -0.024486352453 Rises=F Damp=F
 DIIS: error= 1.07D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57680995042     IErMin= 4 ErrMin= 1.07D-03
 ErrMax= 1.07D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-03 BMatP= 2.15D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-01 0.854D-02 0.123D+00 0.879D+00
 Coeff:     -0.105D-01 0.854D-02 0.123D+00 0.879D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.20D-03 MaxDP=4.98D-01 DE=-2.45D-02 OVMax= 1.39D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  9.43D-01 -1.69D-02  6.15D-01  1.12D+00
 E= -2747.57788918997     Delta-E=       -0.001079239559 Rises=F Damp=F
 DIIS: error= 5.91D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57788918997     IErMin= 5 ErrMin= 5.91D-04
 ErrMax= 5.91D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.48D-03 BMatP= 5.29D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-02-0.151D-02 0.251D-01 0.381D+00 0.601D+00
 Coeff:     -0.501D-02-0.151D-02 0.251D-01 0.381D+00 0.601D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.36D-04 MaxDP=1.44D-01 DE=-1.08D-03 OVMax= 5.42D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.84D-04    CP:  9.51D-01 -2.37D-02  6.37D-01  1.08D+00  7.90D-01
 E= -2747.57836473700     Delta-E=       -0.000475547025 Rises=F Damp=F
 DIIS: error= 2.66D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57836473700     IErMin= 6 ErrMin= 2.66D-04
 ErrMax= 2.66D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-04 BMatP= 2.48D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-02-0.155D-02 0.152D-01 0.515D-01 0.215D+00 0.722D+00
 Coeff:     -0.218D-02-0.155D-02 0.152D-01 0.515D-01 0.215D+00 0.722D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.35D-04 MaxDP=1.03D-01 DE=-4.76D-04 OVMax= 2.37D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.41D-04    CP:  9.57D-01 -2.85D-02  6.56D-01  1.05D+00  7.18D-01
                    CP:  1.28D+00
 E= -2747.57844676614     Delta-E=       -0.000082029139 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57844676614     IErMin= 7 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.90D-05 BMatP= 3.64D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-03-0.309D-03 0.730D-02-0.655D-01-0.693D-01 0.255D+00
 Coeff-Com:  0.873D+00
 Coeff:     -0.248D-03-0.309D-03 0.730D-02-0.655D-01-0.693D-01 0.255D+00
 Coeff:      0.873D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.31D-04 MaxDP=6.13D-02 DE=-8.20D-05 OVMax= 2.27D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.70D-05    CP:  9.60D-01 -3.18D-02  6.67D-01  1.02D+00  7.00D-01
                    CP:  1.44D+00  1.37D+00
 E= -2747.57847354360     Delta-E=       -0.000026777463 Rises=F Damp=F
 DIIS: error= 4.64D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57847354360     IErMin= 8 ErrMin= 4.64D-05
 ErrMax= 4.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.96D-06 BMatP= 6.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03 0.390D-04-0.977D-03-0.141D-01-0.364D-01-0.543D-01
 Coeff-Com:  0.176D+00 0.930D+00
 Coeff:      0.173D-03 0.390D-04-0.977D-03-0.141D-01-0.364D-01-0.543D-01
 Coeff:      0.176D+00 0.930D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.14D-05 MaxDP=8.42D-03 DE=-2.68D-05 OVMax= 1.38D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.11D-05    CP:  9.60D-01 -3.19D-02  6.68D-01  1.02D+00  7.00D-01
                    CP:  1.52D+00  1.47D+00  1.25D+00
 E= -2747.57848111417     Delta-E=       -0.000007570570 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57848111417     IErMin= 9 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-06 BMatP= 6.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D-04 0.676D-04-0.713D-03 0.454D-02-0.273D-02-0.651D-01
 Coeff-Com: -0.884D-01 0.352D+00 0.801D+00
 Coeff:      0.972D-04 0.676D-04-0.713D-03 0.454D-02-0.273D-02-0.651D-01
 Coeff:     -0.884D-01 0.352D+00 0.801D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.40D-05 MaxDP=1.11D-02 DE=-7.57D-06 OVMax= 1.12D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  9.60D-01 -3.22D-02  6.69D-01  1.01D+00  6.91D-01
                    CP:  1.58D+00  1.53D+00  1.32D+00  1.58D+00
 E= -2747.57848524838     Delta-E=       -0.000004134214 Rises=F Damp=F
 DIIS: error= 3.80D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57848524838     IErMin=10 ErrMin= 3.80D-05
 ErrMax= 3.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-06 BMatP= 3.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.494D-04-0.173D-04 0.122D-02 0.335D-02 0.119D-01 0.171D-01
 Coeff-Com: -0.774D-01-0.377D+00 0.213D-01 0.140D+01
 Coeff:     -0.494D-04-0.173D-04 0.122D-02 0.335D-02 0.119D-01 0.171D-01
 Coeff:     -0.774D-01-0.377D+00 0.213D-01 0.140D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.97D-05 MaxDP=1.43D-02 DE=-4.13D-06 OVMax= 1.86D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  9.61D-01 -3.26D-02  6.71D-01  1.01D+00  6.79D-01
                    CP:  1.65D+00  1.59D+00  1.36D+00  2.30D+00  2.25D+00
 E= -2747.57849028568     Delta-E=       -0.000005037299 Rises=F Damp=F
 DIIS: error= 3.02D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57849028568     IErMin=11 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-06 BMatP= 1.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.716D-04-0.473D-04-0.231D-04-0.209D-02 0.382D-02 0.439D-01
 Coeff-Com:  0.639D-01-0.231D+00-0.510D+00-0.235D-01 0.165D+01
 Coeff:     -0.716D-04-0.473D-04-0.231D-04-0.209D-02 0.382D-02 0.439D-01
 Coeff:      0.639D-01-0.231D+00-0.510D+00-0.235D-01 0.165D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.16D-05 MaxDP=8.41D-03 DE=-5.04D-06 OVMax= 2.42D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.62D-01 -3.26D-02  6.72D-01  1.01D+00  6.67D-01
                    CP:  1.73D+00  1.60D+00  1.17D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00
 E= -2747.57849495134     Delta-E=       -0.000004665659 Rises=F Damp=F
 DIIS: error= 2.04D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57849495134     IErMin=12 ErrMin= 2.04D-05
 ErrMax= 2.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.06D-07 BMatP= 1.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-04 0.736D-07-0.180D-02-0.272D-02-0.789D-02 0.105D-02
 Coeff-Com:  0.975D-01 0.253D+00-0.185D+00-0.123D+01 0.512D+00 0.157D+01
 Coeff:      0.212D-04 0.736D-07-0.180D-02-0.272D-02-0.789D-02 0.105D-02
 Coeff:      0.975D-01 0.253D+00-0.185D+00-0.123D+01 0.512D+00 0.157D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.13D-04 MaxDP=1.28D-02 DE=-4.67D-06 OVMax= 2.85D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.55D-05    CP:  9.63D-01 -3.26D-02  6.71D-01  1.01D+00  6.50D-01
                    CP:  1.84D+00  1.61D+00  7.91D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.88D+00
 E= -2747.57849791915     Delta-E=       -0.000002967809 Rises=F Damp=F
 DIIS: error= 7.30D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57849791915     IErMin=13 ErrMin= 7.30D-06
 ErrMax= 7.30D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D-07 BMatP= 6.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-04 0.156D-04-0.911D-03-0.108D-02-0.461D-02-0.876D-02
 Coeff-Com:  0.295D-01 0.160D+00 0.390D-01-0.537D+00-0.243D+00 0.767D+00
 Coeff-Com:  0.799D+00
 Coeff:      0.343D-04 0.156D-04-0.911D-03-0.108D-02-0.461D-02-0.876D-02
 Coeff:      0.295D-01 0.160D+00 0.390D-01-0.537D+00-0.243D+00 0.767D+00
 Coeff:      0.799D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.50D-05 MaxDP=5.96D-03 DE=-2.97D-06 OVMax= 1.02D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  9.63D-01 -3.26D-02  6.71D-01  1.01D+00  6.43D-01
                    CP:  1.88D+00  1.62D+00  6.38D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.39D+00
 E= -2747.57849831402     Delta-E=       -0.000000394870 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57849831402     IErMin=14 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.30D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04 0.326D-05 0.568D-04 0.433D-03 0.636D-03-0.335D-02
 Coeff-Com: -0.161D-01-0.124D-01 0.663D-01 0.157D+00-0.253D+00-0.158D+00
 Coeff-Com:  0.305D+00 0.913D+00
 Coeff:      0.109D-04 0.326D-05 0.568D-04 0.433D-03 0.636D-03-0.335D-02
 Coeff:     -0.161D-01-0.124D-01 0.663D-01 0.157D+00-0.253D+00-0.158D+00
 Coeff:      0.305D+00 0.913D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=2.40D-03 DE=-3.95D-07 OVMax= 3.89D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  9.64D-01 -3.26D-02  6.71D-01  1.01D+00  6.42D-01
                    CP:  1.90D+00  1.63D+00  5.63D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00  1.64D+00
 E= -2747.57849838195     Delta-E=       -0.000000067928 Rises=F Damp=F
 DIIS: error= 1.90D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57849838195     IErMin=15 ErrMin= 1.90D-06
 ErrMax= 1.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-08 BMatP= 4.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.396D-05-0.849D-06 0.271D-03 0.315D-03 0.126D-02 0.153D-02
 Coeff-Com: -0.120D-01-0.481D-01 0.776D-02 0.190D+00-0.147D-01-0.244D+00
 Coeff-Com: -0.104D+00 0.270D+00 0.951D+00
 Coeff:     -0.396D-05-0.849D-06 0.271D-03 0.315D-03 0.126D-02 0.153D-02
 Coeff:     -0.120D-01-0.481D-01 0.776D-02 0.190D+00-0.147D-01-0.244D+00
 Coeff:     -0.104D+00 0.270D+00 0.951D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.71D-06 MaxDP=9.58D-04 DE=-6.79D-08 OVMax= 1.35D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.19D-07    CP:  9.64D-01 -3.27D-02  6.71D-01  1.01D+00  6.41D-01
                    CP:  1.90D+00  1.63D+00  5.34D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.65D+00  1.92D+00  1.56D+00
 E= -2747.57849839978     Delta-E=       -0.000000017835 Rises=F Damp=F
 DIIS: error= 1.46D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57849839978     IErMin=16 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.50D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.216D-05-0.258D-06-0.380D-05-0.133D-03-0.238D-03 0.541D-03
 Coeff-Com:  0.383D-02 0.434D-02-0.130D-01-0.402D-01 0.513D-01 0.414D-01
 Coeff-Com: -0.525D-01-0.201D+00-0.390D-01 0.124D+01
 Coeff:     -0.216D-05-0.258D-06-0.380D-05-0.133D-03-0.238D-03 0.541D-03
 Coeff:      0.383D-02 0.434D-02-0.130D-01-0.402D-01 0.513D-01 0.414D-01
 Coeff:     -0.525D-01-0.201D+00-0.390D-01 0.124D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.25D-06 MaxDP=7.55D-04 DE=-1.78D-08 OVMax= 6.34D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.67D-07    CP:  9.64D-01 -3.27D-02  6.71D-01  1.01D+00  6.41D-01
                    CP:  1.91D+00  1.63D+00  5.23D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00  2.03D+00  1.73D+00
                    CP:  1.78D+00
 E= -2747.57849841047     Delta-E=       -0.000000010687 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57849841047     IErMin=17 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-09 BMatP= 4.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.921D-06 0.346D-06-0.147D-03-0.167D-03-0.661D-03-0.755D-03
 Coeff-Com:  0.710D-02 0.265D-01-0.610D-02-0.108D+00 0.163D-01 0.137D+00
 Coeff-Com:  0.449D-01-0.187D+00-0.518D+00 0.242D+00 0.135D+01
 Coeff:      0.921D-06 0.346D-06-0.147D-03-0.167D-03-0.661D-03-0.755D-03
 Coeff:      0.710D-02 0.265D-01-0.610D-02-0.108D+00 0.163D-01 0.137D+00
 Coeff:      0.449D-01-0.187D+00-0.518D+00 0.242D+00 0.135D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.19D-06 MaxDP=5.72D-04 DE=-1.07D-08 OVMax= 9.15D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.48D-07    CP:  9.64D-01 -3.27D-02  6.71D-01  1.01D+00  6.40D-01
                    CP:  1.91D+00  1.63D+00  5.16D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00  2.11D+00  1.86D+00
                    CP:  2.61D+00  2.14D+00
 E= -2747.57849842043     Delta-E=       -0.000000009957 Rises=F Damp=F
 DIIS: error= 9.13D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57849842043     IErMin=18 ErrMin= 9.13D-07
 ErrMax= 9.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-09 BMatP= 2.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.235D-05 0.916D-06-0.439D-04 0.681D-04 0.468D-05-0.793D-03
 Coeff-Com: -0.108D-02 0.487D-02 0.869D-02 0.517D-03-0.366D-01 0.711D-02
 Coeff-Com:  0.519D-01 0.109D+00-0.102D+00-0.960D+00 0.368D+00 0.155D+01
 Coeff:      0.235D-05 0.916D-06-0.439D-04 0.681D-04 0.468D-05-0.793D-03
 Coeff:     -0.108D-02 0.487D-02 0.869D-02 0.517D-03-0.366D-01 0.711D-02
 Coeff:      0.519D-01 0.109D+00-0.102D+00-0.960D+00 0.368D+00 0.155D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.75D-06 MaxDP=6.48D-04 DE=-9.96D-09 OVMax= 1.25D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.68D-07    CP:  9.64D-01 -3.27D-02  6.71D-01  1.01D+00  6.40D-01
                    CP:  1.92D+00  1.64D+00  5.09D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.74D+00  2.19D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00
 E= -2747.57849842867     Delta-E=       -0.000000008236 Rises=F Damp=F
 DIIS: error= 5.10D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57849842867     IErMin=19 ErrMin= 5.10D-07
 ErrMax= 5.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.55D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.496D-06-0.383D-06 0.830D-04 0.647D-04 0.323D-03 0.463D-03
 Coeff-Com: -0.361D-02-0.142D-01 0.186D-02 0.548D-01-0.375D-02-0.699D-01
 Coeff-Com: -0.293D-01 0.868D-01 0.278D+00-0.236D-01-0.728D+00-0.164D+00
 Coeff-Com:  0.161D+01
 Coeff:     -0.496D-06-0.383D-06 0.830D-04 0.647D-04 0.323D-03 0.463D-03
 Coeff:     -0.361D-02-0.142D-01 0.186D-02 0.548D-01-0.375D-02-0.699D-01
 Coeff:     -0.293D-01 0.868D-01 0.278D+00-0.236D-01-0.728D+00-0.164D+00
 Coeff:      0.161D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=6.65D-04 DE=-8.24D-09 OVMax= 8.97D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.74D-07    CP:  9.64D-01 -3.27D-02  6.71D-01  1.01D+00  6.39D-01
                    CP:  1.92D+00  1.64D+00  5.03D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.77D+00  2.25D+00  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2747.57849843162     Delta-E=       -0.000000002953 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57849843162     IErMin=20 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-10 BMatP= 5.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.591D-06-0.107D-06 0.270D-04-0.288D-04 0.200D-04 0.359D-03
 Coeff-Com:  0.316D-04-0.369D-02-0.275D-02 0.692D-02 0.113D-01-0.108D-01
 Coeff-Com: -0.190D-01-0.261D-01 0.649D-01 0.322D+00-0.227D+00-0.544D+00
 Coeff-Com:  0.271D+00 0.116D+01
 Coeff:     -0.591D-06-0.107D-06 0.270D-04-0.288D-04 0.200D-04 0.359D-03
 Coeff:      0.316D-04-0.369D-02-0.275D-02 0.692D-02 0.113D-01-0.108D-01
 Coeff:     -0.190D-01-0.261D-01 0.649D-01 0.322D+00-0.227D+00-0.544D+00
 Coeff:      0.271D+00 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.86D-04 DE=-2.95D-09 OVMax= 3.65D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57849843192     Delta-E=       -0.000000000301 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57849843192     IErMin=20 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.79D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-06-0.225D-04-0.146D-04-0.739D-04-0.510D-04 0.109D-02
 Coeff-Com:  0.345D-02-0.939D-03-0.145D-01 0.281D-02 0.185D-01 0.481D-02
 Coeff-Com: -0.325D-01-0.746D-01 0.770D-01 0.188D+00-0.604D-01-0.470D+00
 Coeff-Com:  0.217D+00 0.114D+01
 Coeff:     -0.147D-06-0.225D-04-0.146D-04-0.739D-04-0.510D-04 0.109D-02
 Coeff:      0.345D-02-0.939D-03-0.145D-01 0.281D-02 0.185D-01 0.481D-02
 Coeff:     -0.325D-01-0.746D-01 0.770D-01 0.188D+00-0.604D-01-0.470D+00
 Coeff:      0.217D+00 0.114D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.25D-07 MaxDP=6.45D-05 DE=-3.01D-10 OVMax= 1.44D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.67D-07    CP:  1.00D+00
 E= -2747.57849843204     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 5.28D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57849843204     IErMin=20 ErrMin= 5.28D-08
 ErrMax= 5.28D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-11 BMatP= 4.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04 0.111D-05-0.176D-04-0.659D-04 0.268D-03 0.145D-02
 Coeff-Com:  0.145D-03-0.475D-02-0.143D-02 0.682D-02 0.477D-02-0.255D-02
 Coeff-Com: -0.321D-01-0.508D-01 0.986D-01 0.107D+00-0.192D+00-0.210D+00
 Coeff-Com:  0.331D+00 0.945D+00
 Coeff:     -0.112D-04 0.111D-05-0.176D-04-0.659D-04 0.268D-03 0.145D-02
 Coeff:      0.145D-03-0.475D-02-0.143D-02 0.682D-02 0.477D-02-0.255D-02
 Coeff:     -0.321D-01-0.508D-01 0.986D-01 0.107D+00-0.192D+00-0.210D+00
 Coeff:      0.331D+00 0.945D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.11D-07 MaxDP=4.90D-05 DE=-1.26D-10 OVMax= 3.83D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.46D-08    CP:  1.00D+00  1.36D+00
 E= -2747.57849843199     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 3.72D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57849843204     IErMin=20 ErrMin= 3.72D-08
 ErrMax= 3.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-05 0.701D-05-0.226D-04-0.115D-03-0.909D-04 0.258D-03
 Coeff-Com:  0.103D-02-0.115D-02-0.117D-02 0.965D-03 0.620D-02 0.445D-02
 Coeff-Com: -0.392D-01-0.605D-02 0.564D-01 0.453D-01-0.127D+00-0.192D+00
 Coeff-Com:  0.300D+00 0.952D+00
 Coeff:      0.331D-05 0.701D-05-0.226D-04-0.115D-03-0.909D-04 0.258D-03
 Coeff:      0.103D-02-0.115D-02-0.117D-02 0.965D-03 0.620D-02 0.445D-02
 Coeff:     -0.392D-01-0.605D-02 0.564D-01 0.453D-01-0.127D+00-0.192D+00
 Coeff:      0.300D+00 0.952D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.48D-08 MaxDP=1.15D-05 DE= 5.00D-11 OVMax= 1.26D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.00D+00  1.48D+00  1.08D+00
 E= -2747.57849843204     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 3.18D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57849843204     IErMin=20 ErrMin= 3.18D-08
 ErrMax= 3.18D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-12 BMatP= 3.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-05-0.749D-05-0.616D-05 0.246D-04 0.107D-04-0.109D-03
 Coeff-Com:  0.963D-04-0.277D-04 0.121D-04 0.604D-04 0.173D-02 0.178D-02
 Coeff-Com: -0.786D-02-0.667D-02 0.260D-01 0.151D-01-0.724D-01-0.126D+00
 Coeff-Com:  0.153D+00 0.101D+01
 Coeff:     -0.125D-05-0.749D-05-0.616D-05 0.246D-04 0.107D-04-0.109D-03
 Coeff:      0.963D-04-0.277D-04 0.121D-04 0.604D-04 0.173D-02 0.178D-02
 Coeff:     -0.786D-02-0.667D-02 0.260D-01 0.151D-01-0.724D-01-0.126D+00
 Coeff:      0.153D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=4.00D-06 DE=-4.18D-11 OVMax= 1.00D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.47D+00  9.02D-01  1.38D+00
 E= -2747.57849843211     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57849843211     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.05D-13 BMatP= 1.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.487D-05 0.218D-04 0.279D-04-0.484D-04-0.289D-03 0.313D-03
 Coeff-Com:  0.341D-03-0.306D-03-0.187D-02-0.171D-02 0.117D-01 0.428D-02
 Coeff-Com: -0.175D-01-0.196D-01 0.405D-01 0.756D-01-0.894D-01-0.343D+00
 Coeff-Com: -0.103D+00 0.144D+01
 Coeff:      0.487D-05 0.218D-04 0.279D-04-0.484D-04-0.289D-03 0.313D-03
 Coeff:      0.341D-03-0.306D-03-0.187D-02-0.171D-02 0.117D-01 0.428D-02
 Coeff:     -0.175D-01-0.196D-01 0.405D-01 0.756D-01-0.894D-01-0.343D+00
 Coeff:     -0.103D+00 0.144D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.40D-08 MaxDP=3.35D-06 DE=-7.37D-11 OVMax= 1.31D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.45D+00  1.02D+00  1.31D+00  1.26D+00
 E= -2747.57849843207     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 2.38D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57849843211     IErMin=20 ErrMin= 2.38D-08
 ErrMax= 2.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-13 BMatP= 6.05D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.578D-06 0.124D-04 0.325D-04 0.119D-03-0.202D-03-0.770D-04
 Coeff-Com: -0.925D-05 0.728D-03-0.156D-03-0.549D-02 0.253D-02 0.102D-01
 Coeff-Com: -0.561D-02-0.255D-01 0.718D-02 0.114D+00 0.688D-01-0.591D+00
 Coeff-Com: -0.730D+00 0.215D+01
 Coeff:     -0.578D-06 0.124D-04 0.325D-04 0.119D-03-0.202D-03-0.770D-04
 Coeff:     -0.925D-05 0.728D-03-0.156D-03-0.549D-02 0.253D-02 0.102D-01
 Coeff:     -0.561D-02-0.255D-01 0.718D-02 0.114D+00 0.688D-01-0.591D+00
 Coeff:     -0.730D+00 0.215D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.94D-08 MaxDP=2.15D-06 DE= 4.00D-11 OVMax= 2.03D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.71D-09    CP:  1.00D+00  1.43D+00  1.01D+00  1.38D+00  1.69D+00
                    CP:  2.00D+00
 E= -2747.57849843205     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57849843211     IErMin=20 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-13 BMatP= 3.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04-0.205D-04 0.849D-04-0.178D-03 0.142D-04 0.254D-03
 Coeff-Com:  0.125D-02 0.145D-03-0.102D-01 0.532D-03 0.167D-01 0.685D-02
 Coeff-Com: -0.388D-01-0.422D-01 0.113D+00 0.263D+00-0.145D+00-0.130D+01
 Coeff-Com:  0.665D+00 0.147D+01
 Coeff:     -0.134D-04-0.205D-04 0.849D-04-0.178D-03 0.142D-04 0.254D-03
 Coeff:      0.125D-02 0.145D-03-0.102D-01 0.532D-03 0.167D-01 0.685D-02
 Coeff:     -0.388D-01-0.422D-01 0.113D+00 0.263D+00-0.145D+00-0.130D+01
 Coeff:      0.665D+00 0.147D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.11D-08 MaxDP=2.58D-06 DE= 2.00D-11 OVMax= 2.12D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.28D-09    CP:  1.00D+00  1.40D+00  1.03D+00  1.36D+00  2.13D+00
                    CP:  2.93D+00  1.81D+00
 E= -2747.57849843207     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 4.63D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57849843211     IErMin=20 ErrMin= 4.63D-09
 ErrMax= 4.63D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-14 BMatP= 1.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-05-0.202D-04 0.235D-04-0.374D-05 0.362D-04-0.836D-04
 Coeff-Com:  0.301D-03 0.104D-02-0.173D-02-0.234D-02 0.488D-02 0.497D-02
 Coeff-Com: -0.114D-01-0.279D-01 0.102D-01 0.200D+00 0.551D-01-0.668D+00
 Coeff-Com:  0.247D+00 0.119D+01
 Coeff:     -0.491D-05-0.202D-04 0.235D-04-0.374D-05 0.362D-04-0.836D-04
 Coeff:      0.301D-03 0.104D-02-0.173D-02-0.234D-02 0.488D-02 0.497D-02
 Coeff:     -0.114D-01-0.279D-01 0.102D-01 0.200D+00 0.551D-01-0.668D+00
 Coeff:      0.247D+00 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.33D-09 MaxDP=8.60D-07 DE=-2.36D-11 OVMax= 9.06D-07

 Error on total polarization charges =  0.01429
 SCF Done:  E(UBHandHLYP) =  -2747.57849843     A.U. after   28 cycles
            NFock= 28  Conv=0.73D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739217389808D+03 PE=-9.642090083552D+03 EE= 2.587814879220D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:32:43 2021, MaxMem=  4294967296 cpu:      3940.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15706270D+03


 **** Warning!!: The largest beta MO coefficient is  0.15709485D+03

 Leave Link  801 at Mon Jul 26 18:32:43 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:32:45 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:32:45 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:37:10 2021, MaxMem=  4294967296 cpu:      4154.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 5.38D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-01 1.60D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-03 6.42D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.68D-05 6.03D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-07 3.94D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-09 4.69D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.93D-11 4.04D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-13 3.14D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.91D-15 7.22D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D-15 2.57D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.76 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 18:54:29 2021, MaxMem=  4294967296 cpu:     16612.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 18:54:45 2021, MaxMem=  4294967296 cpu:       238.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 18:54:45 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 18:58:18 2021, MaxMem=  4294967296 cpu:      3376.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.73142415D+00-2.11556440D+00-9.69468385D-01
 Polarizability= 1.81260350D+02 1.83812358D+00 1.52864955D+02
                -6.47727948D+00 1.57444769D+00 1.33160090D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000316062    0.001487079   -0.002029879
      2        6           0.004923979   -0.000751096   -0.002304265
      3        6          -0.003172265   -0.001286854    0.001115084
      4        1          -0.001012039   -0.000124877    0.002474434
      5        1           0.001424972   -0.001066977   -0.000338662
      6        1          -0.000880988    0.001260496   -0.000948268
      7        7           0.001462175    0.000368991   -0.000165726
      8        1          -0.003803933    0.000503253   -0.000175211
      9        1          -0.002411577    0.001188727    0.000802300
     10        1           0.002246566    0.001019992   -0.000888653
     11        8          -0.000249494   -0.001016422    0.000284716
     12        1          -0.000215122    0.000563973   -0.000604110
     13        8           0.000498531   -0.001083456    0.001883932
     14        1           0.000890138   -0.001418594    0.000695665
     15        6          -0.000395234   -0.004072367   -0.002895678
     16        8           0.000912750   -0.002299894   -0.000431657
     17        1          -0.001979057    0.001167484   -0.000184255
     18        1           0.000989815    0.003087046    0.000548126
     19        1           0.000086990    0.000915069    0.000533013
     20        6          -0.000570143    0.002761600    0.002045550
     21        1           0.001941828    0.000178087   -0.001570370
     22        7          -0.003113786   -0.002842034    0.001180983
     23        6          -0.001134356    0.002988348    0.004362551
     24        1          -0.000705280   -0.001151835   -0.000350861
     25        8           0.000612702    0.000119373    0.001071087
     26        1           0.004578162    0.000542835   -0.003017338
     27       29          -0.000544811   -0.001219505   -0.000939315
     28       17          -0.000696582    0.000181561   -0.000153195
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004923979 RMS     0.001751712
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 18:58:18 2021, MaxMem=  4294967296 cpu:         5.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005632462 RMS     0.001271690
 Search for a local minimum.
 Step number   7 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .12717D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.67D-02 DEPred=-1.96D-02 R= 8.52D-01
 TightC=F SS=  1.41D+00  RLast= 1.33D+00 DXNew= 4.0363D+00 3.9803D+00
 Trust test= 8.52D-01 RLast= 1.33D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00058   0.00000   0.00198   0.00238   0.00312
     Eigenvalues ---    0.00423   0.00513   0.01139   0.01181   0.01340
     Eigenvalues ---    0.01722   0.02289   0.02845   0.03065   0.03284
     Eigenvalues ---    0.03633   0.03782   0.04002   0.04150   0.04399
     Eigenvalues ---    0.04698   0.04763   0.04902   0.05154   0.05439
     Eigenvalues ---    0.05605   0.05835   0.05888   0.06441   0.06587
     Eigenvalues ---    0.06927   0.07306   0.08051   0.08787   0.09153
     Eigenvalues ---    0.09819   0.09861   0.10076   0.11632   0.12219
     Eigenvalues ---    0.12981   0.13206   0.15389   0.15984   0.16199
     Eigenvalues ---    0.16608   0.17148   0.18032   0.18736   0.20541
     Eigenvalues ---    0.24176   0.25041   0.25398   0.25727   0.30657
     Eigenvalues ---    0.31511   0.32888   0.33847   0.33955   0.35565
     Eigenvalues ---    0.35685   0.35982   0.36415   0.36441   0.36786
     Eigenvalues ---    0.36968   0.37074   0.46800   0.46879   0.47882
     Eigenvalues ---    0.48015   0.49663   0.51647   0.55681   0.56060
     Eigenvalues ---    0.72982   0.82185   0.90250
 Eigenvalue     1 is  -5.78D-04 should be greater than     0.000000 Eigenvector:
                          D39       D40       D38       D36       D42
   1                   -0.34645  -0.33695  -0.33484  -0.33465  -0.33421
                          D37       D43       D35       D41       D58
   1                   -0.32514  -0.32470  -0.32304  -0.32260   0.03401
 RFO step:  Lambda=-5.80864855D-03 EMin=-5.78269446D-04
 Quartic linear search produced a step of  0.46081.
 Iteration  1 RMS(Cart)=  0.16235675 RMS(Int)=  0.05739445
 Iteration  2 RMS(Cart)=  0.05640783 RMS(Int)=  0.00920184
 Iteration  3 RMS(Cart)=  0.01119893 RMS(Int)=  0.00132757
 Iteration  4 RMS(Cart)=  0.00021153 RMS(Int)=  0.00131089
 Iteration  5 RMS(Cart)=  0.00000008 RMS(Int)=  0.00131089
 ITry= 1 IFail=0 DXMaxC= 8.88D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87040   0.00066   0.00439  -0.00272   0.00181   2.87221
    R2        2.45352   0.00070   0.00300  -0.00076   0.00224   2.45576
    R3        2.30564   0.00095   0.00154  -0.00077   0.00047   2.30611
    R4        2.85621   0.00320   0.00920   0.00091   0.00860   2.86481
    R5        2.77919   0.00155   0.00253  -0.00550  -0.00234   2.77685
    R6        2.05864   0.00016   0.00320  -0.00069   0.00443   2.06307
    R7        2.04778   0.00026   0.00371  -0.00182   0.00189   2.04967
    R8        2.05076   0.00002  -0.00072   0.00183   0.00111   2.05187
    R9        2.05209   0.00030  -0.00058   0.00034  -0.00024   2.05185
   R10        4.03702   0.00093   0.02147  -0.00493   0.01663   4.05365
   R11        1.91405  -0.00019  -0.00104   0.00062  -0.00041   1.91363
   R12        1.90857   0.00003   0.00042  -0.00058  -0.00016   1.90842
   R13        3.82909  -0.00032   0.00075  -0.01001  -0.00915   3.81994
   R14        1.81360   0.00004  -0.00040  -0.00003  -0.00042   1.81318
   R15        3.96739   0.00061   0.00154  -0.03906  -0.03800   3.92939
   R16        2.04800   0.00039   0.00243   0.00309   0.00552   2.05352
   R17        2.04902   0.00016  -0.00102   0.00059  -0.00043   2.04859
   R18        2.05602  -0.00088  -0.00133  -0.00104  -0.00237   2.05365
   R19        2.87912   0.00227   0.00170  -0.00532  -0.00363   2.87549
   R20        2.29039  -0.00102   0.00077  -0.00237  -0.00160   2.28879
   R21        1.90721   0.00042  -0.00027   0.00139   0.00112   1.90833
   R22        2.86707   0.00203  -0.00103  -0.00075  -0.00178   2.86529
   R23        2.47709   0.00087   0.00500  -0.00113   0.00388   2.48097
   R24        1.91308   0.00025  -0.00058   0.00149   0.00091   1.91400
   R25        2.76979   0.00547   0.00672  -0.00466   0.00206   2.77185
   R26        3.81689   0.00070  -0.00779   0.00618  -0.00161   3.81528
   R27        2.06066  -0.00021   0.00741  -0.00818  -0.00078   2.05988
   R28        1.81412  -0.00068   0.00092  -0.00077   0.00015   1.81427
   R29        4.30133  -0.00008   0.00279   0.00674   0.00954   4.31087
    A1        2.13513  -0.00053  -0.00430  -0.00763  -0.01170   2.12344
    A2        2.06275   0.00043   0.00746   0.01157   0.01803   2.08078
    A3        2.08304   0.00017  -0.00120  -0.00450  -0.00553   2.07751
    A4        2.08061  -0.00043  -0.03092   0.00383  -0.02908   2.05154
    A5        1.82801  -0.00045  -0.01802   0.02641   0.00385   1.83186
    A6        1.77088   0.00049   0.04046  -0.01142   0.03028   1.80115
    A7        2.00642   0.00057  -0.01458  -0.00067  -0.01849   1.98792
    A8        1.84155   0.00154   0.03623  -0.01870   0.01904   1.86060
    A9        1.88991   0.00146   0.01563  -0.00502   0.00680   1.89671
   A10        1.96398  -0.00186  -0.01954   0.00138  -0.01091   1.95308
   A11        1.95987   0.00082   0.00239   0.00019   0.00031   1.96017
   A12        1.90198  -0.00017  -0.00667   0.00234  -0.00471   1.89727
   A13        1.85670  -0.00066  -0.00593   0.00526   0.00008   1.85677
   A14        1.48793   0.00203   0.03847   0.03046   0.07322   1.56115
   A15        1.88774   0.00045   0.01425  -0.00378   0.00874   1.89648
   A16        2.41973  -0.00105  -0.00141   0.03320   0.02329   2.44303
   A17        1.81888  -0.00035  -0.03191  -0.05599  -0.08605   1.73283
   A18        1.93316  -0.00070  -0.01213   0.00364  -0.00924   1.92392
   A19        1.92066   0.00065   0.00671   0.00201   0.00891   1.92957
   A20        1.88339   0.00071   0.00867   0.01765   0.02688   1.91027
   A21        1.85989  -0.00013  -0.00052  -0.00134  -0.00157   1.85831
   A22        1.87085   0.00018   0.01613   0.00105   0.01691   1.88776
   A23        1.99563  -0.00078  -0.01956  -0.02302  -0.04259   1.95304
   A24        1.98539  -0.00038  -0.00234   0.00478   0.00244   1.98784
   A25        1.97396  -0.00008  -0.00009   0.01555   0.01348   1.98744
   A26        1.88184  -0.00064  -0.00569  -0.01478  -0.02058   1.86126
   A27        1.91544  -0.00095   0.01137  -0.00799   0.00340   1.91883
   A28        1.93945   0.00084   0.00592  -0.00569   0.00020   1.93964
   A29        1.84422   0.00139   0.00845   0.03655   0.04496   1.88918
   A30        1.91669  -0.00056  -0.00370  -0.00553  -0.00931   1.90738
   A31        1.96221  -0.00009  -0.01600  -0.00128  -0.01730   1.94492
   A32        2.11174   0.00114   0.02703  -0.00620   0.02065   2.13239
   A33        2.09047  -0.00174  -0.00554   0.00422  -0.00151   2.08896
   A34        2.07811   0.00068  -0.02096   0.00392  -0.01722   2.06089
   A35        1.86937   0.00035   0.00323  -0.01056  -0.00757   1.86180
   A36        1.89998  -0.00067  -0.00790   0.01750   0.00980   1.90977
   A37        1.98723  -0.00270  -0.00894  -0.01891  -0.02805   1.95918
   A38        1.93837  -0.00190  -0.00654  -0.00569  -0.01231   1.92606
   A39        1.86076  -0.00093  -0.01089   0.01863   0.00769   1.86845
   A40        1.90809   0.00563   0.03021  -0.00155   0.02871   1.93680
   A41        2.02334  -0.00012  -0.01392  -0.01860  -0.03255   1.99079
   A42        2.00501  -0.00151  -0.02863   0.02080  -0.00797   1.99703
   A43        1.93716  -0.00144   0.01153  -0.02932  -0.01704   1.92012
   A44        1.87307   0.00084   0.01961  -0.01455   0.00346   1.87653
   A45        1.77430   0.00081   0.00620   0.03159   0.03712   1.81141
   A46        1.82740   0.00191   0.01277   0.01428   0.02668   1.85408
   A47        1.98227   0.00040   0.00249  -0.00348  -0.00099   1.98128
   A48        1.37603   0.00016  -0.00846   0.00831  -0.00153   1.37450
   A49        1.70191  -0.00045  -0.00081  -0.01801  -0.01922   1.68270
   A50        1.55156   0.00065   0.00523   0.01833   0.02448   1.57605
   A51        2.86093  -0.00071  -0.01939  -0.05193  -0.07168   2.78925
   A52        1.65945  -0.00013   0.00129  -0.00397  -0.00219   1.65726
   A53        2.92760   0.00081  -0.00322   0.02664   0.02295   2.95055
   A54        3.19272   0.00077  -0.01108   0.01533   0.00408   3.19680
    D1        0.27662   0.00011   0.05340   0.10900   0.16049   0.43711
    D2        2.55101   0.00013  -0.02064   0.13645   0.11585   2.66686
    D3       -1.81921   0.00182   0.02756   0.12042   0.14888  -1.67032
    D4       -2.93771   0.00121   0.07674   0.09979   0.17466  -2.76305
    D5       -0.66331   0.00123   0.00270   0.12724   0.13001  -0.53330
    D6        1.24965   0.00292   0.05090   0.11121   0.16305   1.41270
    D7       -0.13547   0.00126   0.03617   0.03385   0.06982  -0.06565
    D8        3.07968   0.00014   0.01199   0.04253   0.05473   3.13441
    D9        0.22137  -0.00048  -0.01164  -0.09656  -0.10919   0.11218
   D10       -2.99073   0.00056   0.01073  -0.10565  -0.09570  -3.08643
   D11       -2.69493  -0.00201  -0.11989  -0.11158  -0.22946  -2.92439
   D12        1.48484  -0.00161  -0.11013  -0.11198  -0.22130   1.26354
   D13       -0.65012  -0.00142  -0.11616  -0.10817  -0.22487  -0.87500
   D14        1.39663  -0.00150  -0.03652  -0.15430  -0.19042   1.20621
   D15       -0.70678  -0.00110  -0.02677  -0.15470  -0.18226  -0.88904
   D16       -2.84175  -0.00091  -0.03279  -0.15089  -0.18583  -3.02758
   D17       -1.28661  -0.00115  -0.00437  -0.10190  -0.10632  -1.39293
   D18        2.94456  -0.00096  -0.00056  -0.10371  -0.10420   2.84035
   D19        0.75624  -0.00090   0.01361  -0.08819  -0.07493   0.68131
   D20        1.03063  -0.00167  -0.08223  -0.07407  -0.15575   0.87488
   D21       -1.02139  -0.00149  -0.07842  -0.07587  -0.15363  -1.17502
   D22        3.07348  -0.00142  -0.06426  -0.06035  -0.12436   2.94912
   D23        3.13542  -0.00207  -0.05535  -0.09242  -0.14833   2.98709
   D24        1.08340  -0.00189  -0.05155  -0.09422  -0.14622   0.93718
   D25       -1.10491  -0.00182  -0.03738  -0.07870  -0.11695  -1.22186
   D26       -0.53870   0.00035  -0.02057   0.03820   0.01731  -0.52139
   D27        2.32579  -0.00031  -0.03884  -0.01299  -0.05194   2.27385
   D28        1.54413   0.00000  -0.02186   0.05253   0.03098   1.57512
   D29       -1.87456  -0.00065  -0.04013   0.00135  -0.03826  -1.91282
   D30       -2.68181  -0.00049  -0.02268   0.03800   0.01524  -2.66657
   D31        0.18269  -0.00115  -0.04096  -0.01319  -0.05401   0.12868
   D32        0.18813   0.00010   0.01714   0.03156   0.04853   0.23666
   D33       -3.00458  -0.00067   0.02822   0.01623   0.04445  -2.96014
   D34       -1.17805   0.00055   0.03574   0.02102   0.05641  -1.12164
   D35       -1.60894   0.00084   0.08537   0.31490   0.40073  -1.20821
   D36        2.47198   0.00116   0.09877   0.33370   0.43200   2.90398
   D37        0.40330   0.00077   0.09283   0.32241   0.41536   0.81866
   D38        2.59368   0.00147   0.09107   0.34040   0.43188   3.02557
   D39        0.39142   0.00179   0.10447   0.35920   0.46315   0.85457
   D40       -1.67726   0.00140   0.09854   0.34791   0.44652  -1.23075
   D41        0.54573   0.00016   0.09309   0.29924   0.39274   0.93847
   D42       -1.65653   0.00048   0.10650   0.31804   0.42401  -1.23252
   D43        2.55797   0.00009   0.10056   0.30674   0.40738   2.96535
   D44       -2.72347   0.00079   0.16878  -0.00495   0.16386  -2.55961
   D45       -0.45608  -0.00064   0.13532  -0.00443   0.13063  -0.32545
   D46        1.45717   0.00207   0.15745   0.01923   0.17716   1.63433
   D47        0.49962  -0.00032   0.16228  -0.03272   0.12942   0.62905
   D48        2.76701  -0.00176   0.12882  -0.03221   0.09619   2.86320
   D49       -1.60292   0.00095   0.15095  -0.00855   0.14272  -1.46020
   D50       -3.07920  -0.00162   0.03463  -0.09439  -0.05951  -3.13871
   D51       -0.01809  -0.00038   0.04283  -0.06745  -0.02488  -0.04297
   D52       -1.06435  -0.00037  -0.06626  -0.07172  -0.13804  -1.20239
   D53        2.94115   0.00028  -0.04101  -0.05035  -0.09090   2.85025
   D54        1.06494  -0.00172  -0.05930  -0.08589  -0.14536   0.91958
   D55        0.98968  -0.00147  -0.07124  -0.07722  -0.14856   0.84112
   D56       -1.28801  -0.00082  -0.04599  -0.05585  -0.10142  -1.38943
   D57        3.11897  -0.00282  -0.06428  -0.09139  -0.15588   2.96309
   D58        3.03815  -0.00028  -0.06980  -0.05873  -0.12878   2.90937
   D59        0.76046   0.00037  -0.04455  -0.03736  -0.08164   0.67883
   D60       -1.11575  -0.00163  -0.06284  -0.07290  -0.13609  -1.25184
   D61        1.99197  -0.00175  -0.05730  -0.02532  -0.08236   1.90961
   D62       -0.87722  -0.00116  -0.03893   0.02456  -0.01416  -0.89138
   D63       -0.06543  -0.00003  -0.04852  -0.01374  -0.06228  -0.12771
   D64       -2.93462   0.00057  -0.03014   0.03613   0.00593  -2.92869
   D65       -2.16217  -0.00031  -0.05123  -0.01689  -0.06828  -2.23046
   D66        1.25182   0.00028  -0.03285   0.03299  -0.00008   1.25174
         Item               Value     Threshold  Converged?
 Maximum Force            0.005632     0.000450     NO 
 RMS     Force            0.001272     0.000300     NO 
 Maximum Displacement     0.888204     0.001800     NO 
 RMS     Displacement     0.183235     0.001200     NO 
 Predicted change in Energy=-9.889113D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 18:58:23 2021, MaxMem=  4294967296 cpu:        67.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.283675   -0.884152   -0.846094
      2          6           0       -2.926361    0.296295   -0.136432
      3          6           0       -4.274033    0.070516    0.520107
      4          1           0       -4.697414    1.033584    0.784097
      5          1           0       -4.190492   -0.531561    1.419824
      6          1           0       -4.984860   -0.403206   -0.150161
      7          7           0       -1.893105    0.795345    0.781501
      8          1           0       -3.024953    1.040246   -0.929330
      9          1           0       -1.857822    0.220909    1.614710
     10          1           0       -2.113784    1.731817    1.088425
     11          8           0       -2.993279   -1.865711   -1.317036
     12          1           0       -3.930360   -1.795881   -1.123058
     13          8           0       -1.077604   -0.882685   -1.032180
     14          1           0        4.843922   -0.392428   -0.210955
     15          6           0        3.968631   -0.534279   -0.839134
     16          8           0        1.065280   -0.624898    1.319856
     17          1           0        1.815120    0.927585   -1.846527
     18          1           0        4.186647   -0.057025   -1.787764
     19          1           0        3.810040   -1.594064   -1.020004
     20          6           0        2.241294   -0.574658    1.034527
     21          1           0        1.428490   -0.630843   -1.613334
     22          7           0        1.598458    0.245233   -1.134320
     23          6           0        2.738808    0.114514   -0.221072
     24          1           0        4.035219   -0.992681    1.542870
     25          8           0        3.131665   -1.082936    1.854602
     26          1           0        2.978051    1.123806    0.114020
     27         29           0       -0.087866    0.704242   -0.123471
     28         17           0        0.543163    2.844517    0.350833
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519909   0.000000
     3  C    2.596040   1.515994   0.000000
     4  H    3.487316   2.127815   1.084639   0.000000
     5  H    2.982391   2.169171   1.085803   1.763746   0.000000
     6  H    2.830553   2.174145   1.085793   1.737766   1.764185
     7  N    2.371143   1.469446   2.502504   2.814412   2.728758
     8  H    2.063912   1.091729   2.145098   2.394369   3.057382
     9  H    2.730946   2.052793   2.656850   3.068166   2.458767
    10  H    3.257993   2.054575   2.783808   2.693565   3.089567
    11  O    1.299532   2.464260   2.960474   3.965445   3.271647
    12  H    1.902506   2.521635   2.510286   3.497354   2.851739
    13  O    1.220343   2.368600   3.679042   4.480399   3.978150
    14  H    7.172714   7.801103   9.158924   9.698492   9.181472
    15  C    6.262091   6.980299   8.375848   8.955078   8.466061
    16  O    3.996755   4.347709   5.443479   6.020485   5.257550
    17  H    4.591664   5.079823   6.588878   7.024566   6.990388
    18  H    6.590595   7.310720   8.770727   9.312918   8.982775
    19  H    6.137392   7.052181   8.396130   9.084938   8.431499
    20  C    4.909976   5.369764   6.567372   7.127049   6.443460
    21  H    3.799077   4.691008   6.128804   6.785624   6.386145
    22  N    4.053337   4.633830   6.103590   6.628713   6.374873
    23  C    5.158810   5.668717   7.052037   7.559924   7.150185
    24  H    6.756282   7.276340   8.439201   8.996687   8.239544
    25  O    6.054682   6.524276   7.612864   8.180472   7.355747
    26  H    5.713096   5.967377   7.339418   7.705187   7.472173
    27  Cu   2.804774   2.867690   4.282500   4.709574   4.554175
    28  Cl   4.829763   4.332258   5.561395   5.561551   5.911695
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.444339   0.000000
     8  H    2.555757   2.065914   0.000000
     9  H    3.644538   1.012650   2.916445   0.000000
    10  H    3.786225   1.009891   2.319448   1.620289   0.000000
    11  O    2.732565   3.563069   2.931878   3.773378   4.416103
    12  H    1.999510   3.806863   2.983439   3.982239   4.542604
    13  O    4.034167   2.601974   2.738688   2.971984   3.522252
    14  H    9.828976   6.912547   8.030431   6.972992   7.389890
    15  C    8.980917   6.225296   7.169204   6.367042   6.771000
    16  O    6.230111   3.325501   4.955961   3.057262   3.964102
    17  H    7.133610   4.546972   4.927500   5.096083   4.969609
    18  H    9.322989   6.655152   7.344937   6.941879   7.153170
    19  H    8.917681   6.440540   7.325636   6.508495   7.113272
    20  C    7.324629   4.362818   5.847907   4.215720   4.928431
    21  H    6.582077   4.336155   4.805575   4.684612   5.042753
    22  N    6.687984   4.020449   4.695743   4.416292   4.575071
    23  C    7.741325   4.787828   5.880438   4.950800   5.279971
    24  H    9.196503   6.238730   7.751813   6.017134   6.740893
    25  O    8.388032   5.470630   7.082523   5.162610   6.002049
    26  H    8.112306   4.927634   6.093572   5.143245   5.219763
    27  Cu   5.020728   2.021426   3.064114   2.527377   2.574674
    28  Cl   6.430998   3.212473   4.198293   3.774313   2.973468
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959492   0.000000
    13  O    2.171933   2.996731   0.000000
    14  H    8.050820   8.932504   5.998270   0.000000
    15  C    7.104174   8.004143   5.061931   1.086676   0.000000
    16  O    4.996470   5.682908   3.192253   4.083573   3.619240
    17  H    5.586015   6.399313   3.508289   3.686621   2.790967
    18  H    7.419182   8.327740   5.381911   1.740928   1.084066
    19  H    6.815215   7.743716   4.939157   1.779720   1.086742
    20  C    5.881957   6.651005   3.921893   2.891039   2.548712
    21  H    4.600514   5.505901   2.584892   3.699823   2.657259
    22  N    5.057027   5.893564   2.905846   3.433985   2.512467
    23  C    6.162730   6.995783   4.027071   2.165317   1.521644
    24  H    7.638130   8.438172   5.725727   2.022426   2.426626
    25  O    6.941683   7.697204   5.107990   2.770407   2.873631
    26  H    6.829488   7.601386   4.667774   2.426118   2.153833
    27  Cu   4.058409   4.691966   2.079344   5.053006   4.301311
    28  Cl   6.121638   6.611962   4.293209   5.412019   4.956422
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.605336   0.000000
    18  H    4.441026   2.568473   0.000000
    19  H    3.734694   3.319873   1.758914   0.000000
    20  C    1.211176   3.277015   3.466651   2.778714   0.000000
    21  H    2.955598   1.622517   2.822610   2.636592   2.770374
    22  N    2.657892   1.009844   2.686460   2.878745   2.406108
    23  C    2.392046   2.038722   2.140137   2.169117   1.516247
    24  H    3.000923   4.483779   3.462875   2.642100   1.910844
    25  O    2.183048   4.412918   3.928398   2.997467   1.312871
    26  H    2.858444   2.287936   2.543982   3.060234   2.067589
    27  Cu   2.275863   2.576850   4.649823   4.612987   2.898539
    28  Cl   3.639842   3.181335   5.125185   5.679144   3.878381
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012843   0.000000
    23  C    2.052044   1.466802   0.000000
    24  H    4.109451   3.825909   2.453172   0.000000
    25  O    3.889958   3.612258   2.428301   0.960069   0.000000
    26  H    2.909241   2.057551   1.090043   2.763826   2.814771
    27  Cu   2.510274   2.018959   2.889185   4.759839   4.179971
    28  Cl   4.088995   3.174209   3.549767   5.323485   4.938274
                   26         27         28
    26  H    0.000000
    27  Cu   3.103591   0.000000
    28  Cl   2.990921   2.281214   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.05D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.381463   -1.157732   -0.419343
      2          6           0       -2.930178    0.180301    0.048313
      3          6           0       -4.227200    0.170458    0.833091
      4          1           0       -4.599439    1.186925    0.901468
      5          1           0       -4.089930   -0.218417    1.837531
      6          1           0       -5.003005   -0.407309    0.339879
      7          7           0       -1.812584    0.822999    0.753433
      8          1           0       -3.069711    0.731889   -0.883434
      9          1           0       -1.727892    0.448423    1.690438
     10          1           0       -1.980216    1.813675    0.855121
     11          8           0       -3.155168   -2.185388   -0.603969
     12          1           0       -4.071282   -2.030117   -0.364698
     13          8           0       -1.194596   -1.254432   -0.686234
     14          1           0        4.785517   -0.870981   -0.420794
     15          6           0        3.859034   -1.108536   -0.936606
     16          8           0        1.135990   -0.577921    1.387696
     17          1           0        1.676178    0.190304   -2.093176
     18          1           0        4.014623   -0.866251   -1.981733
     19          1           0        3.655190   -2.173303   -0.860930
     20          6           0        2.286428   -0.647922    1.015489
     21          1           0        1.263430   -1.256640   -1.486092
     22          7           0        1.496982   -0.304586   -1.231342
     23          6           0        2.702257   -0.281065   -0.395719
     24          1           0        4.102056   -1.025276    1.476383
     25          8           0        3.224011   -1.001095    1.863922
     26          1           0        2.997281    0.765252   -0.315882
     27         29           0       -0.088884    0.447346   -0.233434
     28         17           0        0.641111    2.607503   -0.302457
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7981663      0.3262060      0.2811962
 Leave Link  202 at Mon Jul 26 18:58:23 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8201861926 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2156
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.91D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    291.267 Ang**2
 GePol: Cavity volume                                =    303.436 Ang**3
 Leave Link  301 at Mon Jul 26 18:58:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.03D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 18:58:24 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 18:58:24 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999227    0.038676   -0.006953    0.000538 Ang=   4.50 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05186607853    
 Leave Link  401 at Mon Jul 26 18:58:30 2021, MaxMem=  4294967296 cpu:        88.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13945008.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   2149.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.33D-15 for    995    964.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2149.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.67D-12 for   1896   1400.
 E= -2747.49449982956    
 DIIS: error= 1.73D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49449982956     IErMin= 1 ErrMin= 1.73D-02
 ErrMax= 1.73D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-01 BMatP= 4.75D-01
 IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.32D-02 MaxDP=1.20D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.74D-02    CP:  1.36D+00
 E= -2745.26922772260     Delta-E=        2.225272106961 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.64D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49449982956     IErMin= 1 ErrMin= 1.73D-02
 ErrMax= 7.64D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.87D+01 BMatP= 4.75D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.978D+00 0.223D-01
 Coeff:      0.978D+00 0.223D-01
 Gap=     0.063 Goal=   None    Shift=    0.000
 Gap=     0.442 Goal=   None    Shift=    0.000
 RMSDP=1.19D-01 MaxDP=1.71D+01 DE= 2.23D+00 OVMax= 5.91D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.35D-03    CP:  9.90D-01 -3.05D-02
 E= -2747.57825921552     Delta-E=       -2.309031492926 Rises=F Damp=F
 DIIS: error= 4.52D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57825921552     IErMin= 3 ErrMin= 4.52D-03
 ErrMax= 4.52D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.12D-02 BMatP= 4.75D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-01 0.420D-01 0.986D+00
 Coeff:     -0.282D-01 0.420D-01 0.986D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.08D-03 MaxDP=6.39D-01 DE=-2.31D+00 OVMax= 1.36D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.25D-03    CP:  9.67D-01  1.23D-02  9.73D-01
 E= -2747.58592633552     Delta-E=       -0.007667120000 Rises=F Damp=F
 DIIS: error= 5.92D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58592633552     IErMin= 4 ErrMin= 5.92D-04
 ErrMax= 5.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-03 BMatP= 5.12D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-01 0.357D-02 0.112D+00 0.899D+00
 Coeff:     -0.147D-01 0.357D-02 0.112D+00 0.899D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.78D-03 MaxDP=2.94D-01 DE=-7.67D-03 OVMax= 7.54D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.70D-04    CP:  9.49D-01  1.80D-02  9.19D-01  1.14D+00
 E= -2747.58627101354     Delta-E=       -0.000344678016 Rises=F Damp=F
 DIIS: error= 3.54D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58627101354     IErMin= 5 ErrMin= 3.54D-04
 ErrMax= 3.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.50D-04 BMatP= 1.49D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.565D-02-0.143D-02 0.590D-02 0.374D+00 0.627D+00
 Coeff:     -0.565D-02-0.143D-02 0.590D-02 0.374D+00 0.627D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.83D-04 MaxDP=6.99D-02 DE=-3.45D-04 OVMax= 2.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.56D-04    CP:  9.54D-01  1.68D-02  9.39D-01  1.13D+00  7.77D-01
 E= -2747.58639822586     Delta-E=       -0.000127212319 Rises=F Damp=F
 DIIS: error= 1.54D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58639822586     IErMin= 6 ErrMin= 1.54D-04
 ErrMax= 1.54D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.51D-05 BMatP= 6.50D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-02-0.866D-03 0.112D-01 0.176D-01 0.201D+00 0.773D+00
 Coeff:     -0.212D-02-0.866D-03 0.112D-01 0.176D-01 0.201D+00 0.773D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.32D-04 MaxDP=5.57D-02 DE=-1.27D-04 OVMax= 1.29D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.14D-05    CP:  9.57D-01  1.42D-02  9.49D-01  1.08D+00  6.93D-01
                    CP:  1.18D+00
 E= -2747.58641876773     Delta-E=       -0.000020541869 Rises=F Damp=F
 DIIS: error= 5.13D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58641876773     IErMin= 7 ErrMin= 5.13D-05
 ErrMax= 5.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-05 BMatP= 9.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-03-0.164D-03 0.611D-02-0.607D-01-0.434D-01 0.288D+00
 Coeff-Com:  0.810D+00
 Coeff:     -0.208D-03-0.164D-03 0.611D-02-0.607D-01-0.434D-01 0.288D+00
 Coeff:      0.810D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.17D-05 MaxDP=1.52D-02 DE=-2.05D-05 OVMax= 1.14D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.83D-05    CP:  9.57D-01  1.32D-02  9.49D-01  1.06D+00  6.91D-01
                    CP:  1.23D+00  1.21D+00
 E= -2747.58642373789     Delta-E=       -0.000004970158 Rises=F Damp=F
 DIIS: error= 2.17D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58642373789     IErMin= 8 ErrMin= 2.17D-05
 ErrMax= 2.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-06 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-03 0.306D-05-0.191D-03-0.153D-01-0.311D-01-0.135D-01
 Coeff-Com:  0.264D+00 0.796D+00
 Coeff:      0.126D-03 0.306D-05-0.191D-03-0.153D-01-0.311D-01-0.135D-01
 Coeff:      0.264D+00 0.796D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-05 MaxDP=5.77D-03 DE=-4.97D-06 OVMax= 6.68D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.57D-01  1.33D-02  9.48D-01  1.06D+00  7.01D-01
                    CP:  1.24D+00  1.28D+00  1.29D+00
 E= -2747.58642472856     Delta-E=       -0.000000990674 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58642472856     IErMin= 9 ErrMin= 1.65D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.01D-07 BMatP= 1.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-04 0.340D-04-0.200D-03 0.285D-02-0.717D-02-0.645D-01
 Coeff-Com: -0.427D-01 0.337D+00 0.774D+00
 Coeff:      0.775D-04 0.340D-04-0.200D-03 0.285D-02-0.717D-02-0.645D-01
 Coeff:     -0.427D-01 0.337D+00 0.774D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.91D-05 MaxDP=3.39D-03 DE=-9.91D-07 OVMax= 4.24D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.71D-06    CP:  9.57D-01  1.32D-02  9.49D-01  1.05D+00  6.99D-01
                    CP:  1.25D+00  1.33D+00  1.51D+00  1.58D+00
 E= -2747.58642517951     Delta-E=       -0.000000450946 Rises=F Damp=F
 DIIS: error= 1.42D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58642517951     IErMin=10 ErrMin= 1.42D-05
 ErrMax= 1.42D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.12D-07 BMatP= 7.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.301D-04-0.316D-05 0.880D-03 0.144D-02 0.384D-02-0.644D-02
 Coeff-Com: -0.662D-01-0.146D+00 0.621D-01 0.115D+01
 Coeff:     -0.301D-04-0.316D-05 0.880D-03 0.144D-02 0.384D-02-0.644D-02
 Coeff:     -0.662D-01-0.146D+00 0.621D-01 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=3.14D-03 DE=-4.51D-07 OVMax= 3.63D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.73D-06    CP:  9.57D-01  1.31D-02  9.49D-01  1.05D+00  6.99D-01
                    CP:  1.26D+00  1.37D+00  1.71D+00  2.16D+00  1.69D+00
 E= -2747.58642549885     Delta-E=       -0.000000319344 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58642549885     IErMin=11 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.74D-08 BMatP= 2.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-04-0.122D-04-0.158D-03-0.533D-03 0.237D-02 0.205D-01
 Coeff-Com:  0.230D-01-0.747D-01-0.250D+00-0.187D+00 0.147D+01
 Coeff:     -0.243D-04-0.122D-04-0.158D-03-0.533D-03 0.237D-02 0.205D-01
 Coeff:      0.230D-01-0.747D-01-0.250D+00-0.187D+00 0.147D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=2.20D-03 DE=-3.19D-07 OVMax= 4.01D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.94D-06    CP:  9.57D-01  1.31D-02  9.49D-01  1.05D+00  7.01D-01
                    CP:  1.25D+00  1.36D+00  1.80D+00  2.60D+00  2.33D+00
                    CP:  1.80D+00
 E= -2747.58642576028     Delta-E=       -0.000000261427 Rises=F Damp=F
 DIIS: error= 9.42D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58642576028     IErMin=12 ErrMin= 9.42D-06
 ErrMax= 9.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.42D-08 BMatP= 8.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-04 0.465D-05-0.110D-02-0.922D-03-0.305D-02 0.743D-02
 Coeff-Com:  0.644D-01 0.139D+00-0.467D-01-0.109D+01-0.116D+00 0.204D+01
 Coeff:      0.311D-04 0.465D-05-0.110D-02-0.922D-03-0.305D-02 0.743D-02
 Coeff:      0.644D-01 0.139D+00-0.467D-01-0.109D+01-0.116D+00 0.204D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=1.40D-03 DE=-2.61D-07 OVMax= 7.08D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.90D-06    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.01D-01
                    CP:  1.24D+00  1.35D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00
 E= -2747.58642604828     Delta-E=       -0.000000288001 Rises=F Damp=F
 DIIS: error= 4.37D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58642604828     IErMin=13 ErrMin= 4.37D-06
 ErrMax= 4.37D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-08 BMatP= 5.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-04 0.390D-05-0.369D-03-0.327D-05-0.112D-02-0.380D-02
 Coeff-Com:  0.696D-02 0.486D-01 0.783D-01-0.178D+00-0.649D+00 0.558D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.248D-04 0.390D-05-0.369D-03-0.327D-05-0.112D-02-0.380D-02
 Coeff:      0.696D-02 0.486D-01 0.783D-01-0.178D+00-0.649D+00 0.558D+00
 Coeff:      0.114D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.24D-06 MaxDP=1.29D-03 DE=-2.88D-07 OVMax= 3.85D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.02D-01
                    CP:  1.24D+00  1.34D+00  1.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00
 E= -2747.58642611626     Delta-E=       -0.000000067985 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58642611626     IErMin=14 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-09 BMatP= 1.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-05 0.204D-06 0.215D-03 0.260D-03 0.581D-03-0.303D-02
 Coeff-Com: -0.178D-01-0.326D-01 0.372D-01 0.302D+00-0.164D+00-0.498D+00
 Coeff-Com:  0.345D+00 0.103D+01
 Coeff:      0.111D-05 0.204D-06 0.215D-03 0.260D-03 0.581D-03-0.303D-02
 Coeff:     -0.178D-01-0.326D-01 0.372D-01 0.302D+00-0.164D+00-0.498D+00
 Coeff:      0.345D+00 0.103D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.94D-06 MaxDP=1.02D-03 DE=-6.80D-08 OVMax= 1.63D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.03D-01
                    CP:  1.24D+00  1.34D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.53D+00  1.36D+00
 E= -2747.58642612736     Delta-E=       -0.000000011098 Rises=F Damp=F
 DIIS: error= 7.50D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58642612736     IErMin=15 ErrMin= 7.50D-07
 ErrMax= 7.50D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-09 BMatP= 4.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-05-0.227D-06 0.224D-03 0.409D-04 0.448D-03-0.585D-03
 Coeff-Com: -0.110D-01-0.297D-01-0.192D-03 0.201D+00 0.560D-01-0.379D+00
 Coeff-Com: -0.641D-01 0.518D+00 0.709D+00
 Coeff:     -0.515D-05-0.227D-06 0.224D-03 0.409D-04 0.448D-03-0.585D-03
 Coeff:     -0.110D-01-0.297D-01-0.192D-03 0.201D+00 0.560D-01-0.379D+00
 Coeff:     -0.641D-01 0.518D+00 0.709D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.70D-07 MaxDP=1.47D-04 DE=-1.11D-08 OVMax= 4.20D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.03D-01
                    CP:  1.24D+00  1.34D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.63D+00  1.42D+00  1.30D+00
 E= -2747.58642612868     Delta-E=       -0.000000001315 Rises=F Damp=F
 DIIS: error= 6.05D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58642612868     IErMin=16 ErrMin= 6.05D-07
 ErrMax= 6.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.38D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-05-0.416D-06-0.108D-04-0.354D-04-0.686D-04 0.537D-03
 Coeff-Com:  0.242D-02 0.370D-02-0.919D-02-0.402D-01 0.547D-01 0.525D-01
 Coeff-Com: -0.101D+00-0.172D+00 0.155D+00 0.105D+01
 Coeff:     -0.158D-05-0.416D-06-0.108D-04-0.354D-04-0.686D-04 0.537D-03
 Coeff:      0.242D-02 0.370D-02-0.919D-02-0.402D-01 0.547D-01 0.525D-01
 Coeff:     -0.101D+00-0.172D+00 0.155D+00 0.105D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.25D-07 MaxDP=2.89D-05 DE=-1.32D-09 OVMax= 1.65D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.03D-01
                    CP:  1.24D+00  1.34D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.67D+00  1.43D+00  1.38D+00
                    CP:  1.42D+00
 E= -2747.58642612922     Delta-E=       -0.000000000541 Rises=F Damp=F
 DIIS: error= 5.04D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58642612922     IErMin=17 ErrMin= 5.04D-07
 ErrMax= 5.04D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-10 BMatP= 3.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.810D-06 0.148D-06-0.609D-04-0.137D-04-0.123D-03 0.252D-03
 Coeff-Com:  0.339D-02 0.877D-02-0.993D-03-0.602D-01-0.824D-02 0.110D+00
 Coeff-Com:  0.401D-02-0.170D+00-0.176D+00 0.159D+00 0.113D+01
 Coeff:      0.810D-06 0.148D-06-0.609D-04-0.137D-04-0.123D-03 0.252D-03
 Coeff:      0.339D-02 0.877D-02-0.993D-03-0.602D-01-0.824D-02 0.110D+00
 Coeff:      0.401D-02-0.170D+00-0.176D+00 0.159D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.20D-07 MaxDP=8.42D-05 DE=-5.41D-10 OVMax= 1.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.44D-07    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.03D-01
                    CP:  1.24D+00  1.34D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.69D+00  1.48D+00  1.34D+00
                    CP:  1.48D+00  1.77D+00
 E= -2747.58642612951     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 4.15D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58642612951     IErMin=18 ErrMin= 4.15D-07
 ErrMax= 4.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.62D-11 BMatP= 1.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05 0.150D-06-0.158D-04 0.228D-04 0.270D-05-0.227D-03
 Coeff-Com: -0.191D-03 0.108D-02 0.395D-02 0.735D-04-0.245D-01 0.696D-02
 Coeff-Com:  0.422D-01 0.294D-01-0.111D+00-0.407D+00 0.299D+00 0.116D+01
 Coeff:      0.101D-05 0.150D-06-0.158D-04 0.228D-04 0.270D-05-0.227D-03
 Coeff:     -0.191D-03 0.108D-02 0.395D-02 0.735D-04-0.245D-01 0.696D-02
 Coeff:      0.422D-01 0.294D-01-0.111D+00-0.407D+00 0.299D+00 0.116D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.14D-07 MaxDP=8.88D-05 DE=-2.96D-10 OVMax= 1.19D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.03D-08    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.03D-01
                    CP:  1.24D+00  1.34D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.71D+00  1.53D+00  1.26D+00
                    CP:  1.39D+00  2.42D+00  1.90D+00
 E= -2747.58642612972     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58642612972     IErMin=19 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.18D-11 BMatP= 7.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-06-0.398D-07 0.363D-04-0.635D-05 0.444D-04-0.134D-03
 Coeff-Com: -0.180D-02-0.457D-02 0.407D-03 0.312D-01 0.441D-02-0.582D-01
 Coeff-Com: -0.133D-02 0.936D-01 0.933D-01-0.895D-01-0.619D+00-0.962D-02
 Coeff-Com:  0.156D+01
 Coeff:     -0.388D-06-0.398D-07 0.363D-04-0.635D-05 0.444D-04-0.134D-03
 Coeff:     -0.180D-02-0.457D-02 0.407D-03 0.312D-01 0.441D-02-0.582D-01
 Coeff:     -0.133D-02 0.936D-01 0.933D-01-0.895D-01-0.619D+00-0.962D-02
 Coeff:      0.156D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.03D-07 MaxDP=4.56D-05 DE=-2.11D-10 OVMax= 1.38D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.94D-08    CP:  9.56D-01  1.32D-02  9.49D-01  1.05D+00  7.03D-01
                    CP:  1.24D+00  1.34D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.74D+00  1.58D+00  1.16D+00
                    CP:  1.30D+00  3.00D+00  2.81D+00  2.07D+00
 E= -2747.58642612987     Delta-E=       -0.000000000145 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58642612987     IErMin=20 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.08D-11 BMatP= 4.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-06-0.525D-07-0.170D-05-0.105D-04-0.219D-04 0.186D-03
 Coeff-Com:  0.701D-03 0.796D-03-0.254D-02-0.975D-02 0.130D-01 0.147D-01
 Coeff-Com: -0.244D-01-0.505D-01 0.379D-01 0.283D+00-0.323D-02-0.714D+00
 Coeff-Com: -0.424D+00 0.188D+01
 Coeff:     -0.451D-06-0.525D-07-0.170D-05-0.105D-04-0.219D-04 0.186D-03
 Coeff:      0.701D-03 0.796D-03-0.254D-02-0.975D-02 0.130D-01 0.147D-01
 Coeff:     -0.244D-01-0.505D-01 0.379D-01 0.283D+00-0.323D-02-0.714D+00
 Coeff:     -0.424D+00 0.188D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.39D-07 MaxDP=7.77D-05 DE=-1.45D-10 OVMax= 1.40D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58642613002     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58642613002     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.99D-12 BMatP= 2.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-06-0.216D-04 0.970D-05-0.735D-05 0.103D-03 0.981D-03
 Coeff-Com:  0.230D-02-0.470D-03-0.166D-01-0.127D-02 0.316D-01-0.158D-02
 Coeff-Com: -0.554D-01-0.500D-01 0.766D-01 0.346D+00-0.239D-01-0.948D+00
 Coeff-Com:  0.731D-01 0.157D+01
 Coeff:      0.125D-06-0.216D-04 0.970D-05-0.735D-05 0.103D-03 0.981D-03
 Coeff:      0.230D-02-0.470D-03-0.166D-01-0.127D-02 0.316D-01-0.158D-02
 Coeff:     -0.554D-01-0.500D-01 0.766D-01 0.346D+00-0.239D-01-0.948D+00
 Coeff:      0.731D-01 0.157D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=4.10D-05 DE=-1.50D-10 OVMax= 1.12D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  1.00D+00
 E= -2747.58642613008     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 4.15D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58642613008     IErMin=20 ErrMin= 4.15D-08
 ErrMax= 4.15D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-12 BMatP= 7.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.340D-05 0.113D-04-0.721D-05-0.566D-04-0.955D-04
 Coeff-Com:  0.452D-03 0.878D-03-0.301D-02-0.596D-03 0.572D-02 0.712D-02
 Coeff-Com: -0.156D-01-0.688D-01 0.466D-01 0.199D+00-0.115D-01-0.521D+00
 Coeff-Com:  0.212D+00 0.115D+01
 Coeff:     -0.237D-05 0.340D-05 0.113D-04-0.721D-05-0.566D-04-0.955D-04
 Coeff:      0.452D-03 0.878D-03-0.301D-02-0.596D-03 0.572D-02 0.712D-02
 Coeff:     -0.156D-01-0.688D-01 0.466D-01 0.199D+00-0.115D-01-0.521D+00
 Coeff:      0.212D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.46D-08 MaxDP=7.95D-06 DE=-6.09D-11 OVMax= 3.76D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.00D+00  1.23D+00
 E= -2747.58642613005     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58642613008     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.09D-13 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.759D-06-0.166D-05-0.139D-04-0.385D-04-0.299D-04 0.156D-03
 Coeff-Com:  0.422D-03-0.101D-02-0.907D-03 0.217D-02 0.531D-02-0.689D-03
 Coeff-Com: -0.282D-01-0.229D-01 0.542D-01 0.129D+00-0.129D+00-0.237D+00
 Coeff-Com:  0.252D+00 0.977D+00
 Coeff:     -0.759D-06-0.166D-05-0.139D-04-0.385D-04-0.299D-04 0.156D-03
 Coeff:      0.422D-03-0.101D-02-0.907D-03 0.217D-02 0.531D-02-0.689D-03
 Coeff:     -0.282D-01-0.229D-01 0.542D-01 0.129D+00-0.129D+00-0.237D+00
 Coeff:      0.252D+00 0.977D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.94D-08 MaxDP=6.22D-06 DE= 3.27D-11 OVMax= 1.09D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  1.33D+00  1.18D+00
 E= -2747.58642613014     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 5.51D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58642613014     IErMin=20 ErrMin= 5.51D-09
 ErrMax= 5.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.39D-14 BMatP= 3.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-05-0.292D-05 0.111D-04 0.527D-04-0.347D-04-0.313D-03
 Coeff-Com:  0.262D-03 0.346D-03-0.474D-03-0.895D-03 0.191D-02 0.624D-02
 Coeff-Com: -0.722D-02-0.228D-01 0.170D-01 0.631D-01-0.714D-01-0.143D+00
 Coeff-Com:  0.180D+00 0.977D+00
 Coeff:     -0.198D-05-0.292D-05 0.111D-04 0.527D-04-0.347D-04-0.313D-03
 Coeff:      0.262D-03 0.346D-03-0.474D-03-0.895D-03 0.191D-02 0.624D-02
 Coeff:     -0.722D-02-0.228D-01 0.170D-01 0.631D-01-0.714D-01-0.143D+00
 Coeff:      0.180D+00 0.977D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.19D-09 MaxDP=5.03D-07 DE=-9.73D-11 OVMax= 2.37D-07

 Error on total polarization charges =  0.01422
 SCF Done:  E(UBHandHLYP) =  -2747.58642613     A.U. after   24 cycles
            NFock= 24  Conv=0.42D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739190820343D+03 PE=-9.636804462098D+03 EE= 2.585207029432D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:02:01 2021, MaxMem=  4294967296 cpu:      3346.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.20531088D+03


 **** Warning!!: The largest beta MO coefficient is  0.19910028D+03

 Leave Link  801 at Mon Jul 26 19:02:02 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:02:04 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:02:04 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:06:26 2021, MaxMem=  4294967296 cpu:      4146.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.76D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 4.93D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-01 1.68D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-03 7.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.55D-05 6.06D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-07 6.17D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-09 5.17D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-11 3.91D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-13 3.81D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-15 5.57D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.80D-16 2.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:24:07 2021, MaxMem=  4294967296 cpu:     16883.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Mon Jul 26 19:24:17 2021, MaxMem=  4294967296 cpu:       157.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:24:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:27:51 2021, MaxMem=  4294967296 cpu:      3373.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.74999706D+00-2.18163522D+00-8.41263879D-01
 Polarizability= 1.82212721D+02 1.89881571D+00 1.51093108D+02
                -6.12100038D+00 1.79346368D+00 1.34616021D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000147027    0.001031806   -0.001677366
      2        6           0.001644460   -0.000716546   -0.001078568
      3        6          -0.001171778   -0.000356754    0.000622743
      4        1           0.000081658   -0.000579433    0.001167811
      5        1           0.000646447   -0.000813262   -0.000799365
      6        1          -0.000610262    0.000785758   -0.000899639
      7        7           0.000679011    0.001441222    0.000224264
      8        1          -0.001583492   -0.000770532    0.001075212
      9        1          -0.000809853    0.000886435    0.000807826
     10        1           0.000679719    0.000545922   -0.000823561
     11        8          -0.000188815    0.000125427   -0.000516425
     12        1           0.000041167    0.000179407    0.000631841
     13        8           0.000237508   -0.001091381    0.000906516
     14        1           0.000092625   -0.001367544   -0.000771724
     15        6          -0.001523988    0.000142331   -0.002257806
     16        8           0.000680257    0.000209997   -0.000545575
     17        1          -0.000450372    0.000391949    0.000298379
     18        1           0.000378235    0.000621855   -0.000043440
     19        1           0.001230639    0.000447403    0.000261304
     20        6           0.000815042   -0.000636658    0.001692581
     21        1           0.000950441    0.000528268   -0.000754972
     22        7          -0.000471314   -0.002560705    0.000108616
     23        6          -0.000544031    0.003221375    0.002477761
     24        1          -0.001404979   -0.000658425    0.000628436
     25        8          -0.000351577   -0.000332251    0.001223583
     26        1           0.001448989   -0.000307845   -0.001762865
     27       29          -0.000428227   -0.000417090   -0.000165081
     28       17          -0.000214535    0.000049270   -0.000030485
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003221375 RMS     0.000985796
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 19:27:51 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005217468 RMS     0.000984984
 Search for a local minimum.
 Step number   8 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .98498D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.93D-03 DEPred=-9.89D-03 R= 8.02D-01
 TightC=F SS=  1.41D+00  RLast= 1.59D+00 DXNew= 5.0454D+00 4.7724D+00
 Trust test= 8.02D-01 RLast= 1.59D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00499   0.00105   0.00150   0.00225   0.00268
     Eigenvalues ---    0.00316   0.00378   0.01082   0.01179   0.01266
     Eigenvalues ---    0.01388   0.02197   0.02495   0.02858   0.03298
     Eigenvalues ---    0.03349   0.03563   0.03903   0.04014   0.04212
     Eigenvalues ---    0.04473   0.04631   0.04771   0.04864   0.05405
     Eigenvalues ---    0.05541   0.05728   0.05956   0.06247   0.06757
     Eigenvalues ---    0.06833   0.07194   0.08077   0.08769   0.09030
     Eigenvalues ---    0.09515   0.09856   0.10300   0.11187   0.11954
     Eigenvalues ---    0.12952   0.13341   0.14325   0.15729   0.15844
     Eigenvalues ---    0.16436   0.16616   0.17713   0.18367   0.20205
     Eigenvalues ---    0.24227   0.25010   0.25537   0.25769   0.30144
     Eigenvalues ---    0.31193   0.32083   0.34369   0.34402   0.35842
     Eigenvalues ---    0.36001   0.36053   0.36242   0.36282   0.36544
     Eigenvalues ---    0.36870   0.36905   0.46826   0.46965   0.47889
     Eigenvalues ---    0.47976   0.48594   0.51266   0.55770   0.56127
     Eigenvalues ---    0.69280   0.82287   0.90376
 Eigenvalue     1 is  -4.99D-03 should be greater than     0.000000 Eigenvector:
                          D44       D45       D46       D47       D48
   1                   -0.27349  -0.27202  -0.27194  -0.27139  -0.26992
                          D49       D61       D65       D63       D51
   1                   -0.26984   0.22184   0.22143   0.21427  -0.17781
 RFO step:  Lambda=-5.42591601D-03 EMin=-4.98897820D-03
 I=     1 Eig=   -4.99D-03 Dot1=  7.56D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.56D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  4.35D-05.
 Quartic linear search produced a step of  0.32873.
 Iteration  1 RMS(Cart)=  0.14031360 RMS(Int)=  0.00737186
 Iteration  2 RMS(Cart)=  0.01090362 RMS(Int)=  0.00044030
 Iteration  3 RMS(Cart)=  0.00008135 RMS(Int)=  0.00043665
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00043665
 ITry= 1 IFail=0 DXMaxC= 7.59D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87221  -0.00017   0.00060   0.00017   0.00075   2.87296
    R2        2.45576  -0.00018   0.00074   0.00116   0.00190   2.45766
    R3        2.30611   0.00012   0.00015  -0.00110  -0.00100   2.30511
    R4        2.86481   0.00113   0.00283  -0.00237   0.00020   2.86502
    R5        2.77685   0.00119  -0.00077   0.00070  -0.00002   2.77683
    R6        2.06307  -0.00087   0.00146  -0.00079   0.00155   2.06461
    R7        2.04967  -0.00026   0.00062  -0.00004   0.00058   2.05025
    R8        2.05187  -0.00016   0.00036   0.00026   0.00063   2.05250
    R9        2.05185   0.00061  -0.00008  -0.00049  -0.00057   2.05128
   R10        4.05365  -0.00015   0.00547  -0.00391   0.00128   4.05493
   R11        1.91363   0.00013  -0.00014   0.00070   0.00056   1.91420
   R12        1.90842   0.00011  -0.00005  -0.00008  -0.00014   1.90828
   R13        3.81994   0.00020  -0.00301  -0.00262  -0.00558   3.81436
   R14        1.81318   0.00010  -0.00014   0.00109   0.00095   1.81412
   R15        3.92939   0.00046  -0.01249   0.02347   0.01094   3.94034
   R16        2.05352  -0.00055   0.00181   0.00068   0.00249   2.05601
   R17        2.04859   0.00039  -0.00014   0.00046   0.00032   2.04891
   R18        2.05365  -0.00066  -0.00078   0.00027  -0.00051   2.05314
   R19        2.87549   0.00135  -0.00119  -0.00383  -0.00502   2.87047
   R20        2.28879  -0.00080  -0.00053   0.00096   0.00043   2.28922
   R21        1.90833  -0.00004   0.00037   0.00015   0.00052   1.90885
   R22        2.86529   0.00319  -0.00058   0.01000   0.00941   2.87470
   R23        2.48097   0.00034   0.00128  -0.00325  -0.00198   2.47899
   R24        1.91400  -0.00025   0.00030   0.00009   0.00039   1.91438
   R25        2.77185   0.00107   0.00068   0.00545   0.00613   2.77798
   R26        3.81528   0.00051  -0.00053  -0.00264  -0.00317   3.81211
   R27        2.05988  -0.00051  -0.00025  -0.00067  -0.00092   2.05896
   R28        1.81427  -0.00158   0.00005  -0.00186  -0.00181   1.81245
   R29        4.31087  -0.00002   0.00313   0.00296   0.00610   4.31697
    A1        2.12344  -0.00098  -0.00384   0.00375   0.00033   2.12376
    A2        2.08078   0.00043   0.00593  -0.00603  -0.00101   2.07977
    A3        2.07751   0.00058  -0.00182   0.00265   0.00123   2.07874
    A4        2.05154  -0.00133  -0.00956   0.00096  -0.00826   2.04327
    A5        1.83186   0.00029   0.00127  -0.00351  -0.00333   1.82853
    A6        1.80115   0.00002   0.00995  -0.00194   0.00822   1.80937
    A7        1.98792   0.00117  -0.00608   0.00243  -0.00346   1.98446
    A8        1.86060   0.00024   0.00626   0.00281   0.00944   1.87004
    A9        1.89671   0.00033   0.00223   0.00212   0.00318   1.89989
   A10        1.95308  -0.00076  -0.00359   0.00346   0.00239   1.95547
   A11        1.96017   0.00015   0.00010  -0.00883  -0.00953   1.95064
   A12        1.89727   0.00020  -0.00155  -0.00062  -0.00246   1.89481
   A13        1.85677  -0.00012   0.00003  -0.00048  -0.00021   1.85656
   A14        1.56115   0.00110   0.02407   0.00263   0.02794   1.58909
   A15        1.89648   0.00023   0.00287   0.00431   0.00658   1.90307
   A16        2.44303  -0.00065   0.00766   0.00457   0.00921   2.45224
   A17        1.73283  -0.00056  -0.02829  -0.01118  -0.03882   1.69401
   A18        1.92392   0.00003  -0.00304  -0.00001  -0.00330   1.92063
   A19        1.92957   0.00030   0.00293   0.00051   0.00385   1.93342
   A20        1.91027  -0.00032   0.00884   0.00575   0.01420   1.92446
   A21        1.85831  -0.00015  -0.00052  -0.00019  -0.00074   1.85758
   A22        1.88776  -0.00008   0.00556  -0.00031   0.00523   1.89298
   A23        1.95304   0.00022  -0.01400  -0.00595  -0.01977   1.93327
   A24        1.98784  -0.00084   0.00080   0.00006   0.00086   1.98870
   A25        1.98744  -0.00028   0.00443  -0.00128   0.00187   1.98931
   A26        1.86126  -0.00051  -0.00677  -0.00359  -0.01048   1.85078
   A27        1.91883  -0.00159   0.00112   0.00751   0.00862   1.92746
   A28        1.93964   0.00144   0.00006  -0.00855  -0.00855   1.93110
   A29        1.88918  -0.00011   0.01478  -0.00408   0.01071   1.89989
   A30        1.90738  -0.00046  -0.00306   0.00021  -0.00291   1.90448
   A31        1.94492   0.00113  -0.00569   0.00801   0.00233   1.94725
   A32        2.13239  -0.00309   0.00679  -0.01181  -0.00510   2.12729
   A33        2.08896  -0.00213  -0.00050  -0.00467  -0.00524   2.08372
   A34        2.06089   0.00522  -0.00566   0.01643   0.01070   2.07159
   A35        1.86180   0.00010  -0.00249   0.00054  -0.00188   1.85992
   A36        1.90977  -0.00033   0.00322   0.00735   0.01065   1.92042
   A37        1.95918  -0.00083  -0.00922  -0.00869  -0.01794   1.94124
   A38        1.92606  -0.00084  -0.00405  -0.00849  -0.01261   1.91345
   A39        1.86845  -0.00024   0.00253   0.01415   0.01671   1.88516
   A40        1.93680   0.00204   0.00944  -0.00481   0.00461   1.94141
   A41        1.99079   0.00337  -0.01070   0.01619   0.00540   1.99619
   A42        1.99703  -0.00305  -0.00262   0.00084  -0.00187   1.99516
   A43        1.92012  -0.00062  -0.00560  -0.00784  -0.01333   1.90679
   A44        1.87653  -0.00098   0.00114  -0.01521  -0.01427   1.86226
   A45        1.81141  -0.00024   0.01220  -0.00009   0.01205   1.82347
   A46        1.85408   0.00171   0.00877   0.00544   0.01416   1.86825
   A47        1.98128   0.00064  -0.00033   0.00326   0.00293   1.98421
   A48        1.37450   0.00037  -0.00050   0.00087  -0.00008   1.37442
   A49        1.68270  -0.00030  -0.00632  -0.00997  -0.01597   1.66673
   A50        1.57605  -0.00031   0.00805   0.01945   0.02774   1.60378
   A51        2.78925  -0.00021  -0.02356   0.02728   0.00333   2.79258
   A52        1.65726   0.00047  -0.00072  -0.01592  -0.01660   1.64066
   A53        2.95055   0.00005   0.00754   0.02032   0.02766   2.97820
   A54        3.19680   0.00068   0.00134  -0.02135  -0.01997   3.17683
    D1        0.43711  -0.00069   0.05276  -0.07439  -0.02201   0.41510
    D2        2.66686   0.00015   0.03808  -0.07344  -0.03550   2.63136
    D3       -1.67032   0.00053   0.04894  -0.07235  -0.02323  -1.69355
    D4       -2.76305  -0.00001   0.05742  -0.06678  -0.00972  -2.77277
    D5       -0.53330   0.00083   0.04274  -0.06582  -0.02321  -0.55652
    D6        1.41270   0.00120   0.05360  -0.06474  -0.01094   1.40176
    D7       -0.06565  -0.00006   0.02295  -0.04504  -0.02213  -0.08778
    D8        3.13441  -0.00073   0.01799  -0.05236  -0.03434   3.10007
    D9        0.11218  -0.00063  -0.03589   0.08988   0.05361   0.16579
   D10       -3.08643  -0.00003  -0.03146   0.09734   0.06556  -3.02087
   D11       -2.92439  -0.00085  -0.07543  -0.00024  -0.07530  -2.99969
   D12        1.26354  -0.00085  -0.07275  -0.00303  -0.07585   1.18769
   D13       -0.87500  -0.00069  -0.07392  -0.00472  -0.07919  -0.95418
   D14        1.20621  -0.00117  -0.06260   0.00170  -0.06037   1.14584
   D15       -0.88904  -0.00117  -0.05991  -0.00109  -0.06091  -0.94996
   D16       -3.02758  -0.00102  -0.06109  -0.00278  -0.06425  -3.09183
   D17       -1.39293  -0.00049  -0.03495   0.00661  -0.02832  -1.42125
   D18        2.84035  -0.00050  -0.03425   0.00654  -0.02773   2.81262
   D19        0.68131  -0.00076  -0.02463   0.00977  -0.01509   0.66622
   D20        0.87488  -0.00116  -0.05120   0.00681  -0.04416   0.83072
   D21       -1.17502  -0.00117  -0.05050   0.00673  -0.04357  -1.21859
   D22        2.94912  -0.00143  -0.04088   0.00996  -0.03092   2.91819
   D23        2.98709  -0.00072  -0.04876   0.00912  -0.03976   2.94733
   D24        0.93718  -0.00074  -0.04807   0.00905  -0.03917   0.89801
   D25       -1.22186  -0.00100  -0.03844   0.01227  -0.02652  -1.24839
   D26       -0.52139   0.00044   0.00569   0.02480   0.03061  -0.49079
   D27        2.27385   0.00022  -0.01707   0.05580   0.03892   2.31277
   D28        1.57512   0.00025   0.01018   0.02796   0.03824   1.61335
   D29       -1.91282   0.00003  -0.01258   0.05896   0.04654  -1.86628
   D30       -2.66657   0.00014   0.00501   0.02414   0.02929  -2.63727
   D31        0.12868  -0.00008  -0.01775   0.05514   0.03760   0.16628
   D32        0.23666   0.00028   0.01595  -0.06459  -0.04857   0.18810
   D33       -2.96014  -0.00040   0.01461  -0.04324  -0.02860  -2.98874
   D34       -1.12164  -0.00003   0.01854  -0.01553   0.00307  -1.11856
   D35       -1.20821  -0.00060   0.13173  -0.01758   0.11421  -1.09400
   D36        2.90398   0.00048   0.14201  -0.01101   0.13099   3.03497
   D37        0.81866   0.00078   0.13654  -0.01289   0.12370   0.94237
   D38        3.02557  -0.00054   0.14197  -0.00823   0.13373  -3.12389
   D39        0.85457   0.00054   0.15225  -0.00166   0.15051   1.00508
   D40       -1.23075   0.00084   0.14678  -0.00354   0.14322  -1.08753
   D41        0.93847  -0.00081   0.12911  -0.00830   0.12083   1.05931
   D42       -1.23252   0.00027   0.13938  -0.00173   0.13762  -1.09490
   D43        2.96535   0.00057   0.13392  -0.00361   0.13033   3.09568
   D44       -2.55961   0.00102   0.05387  -0.16410  -0.11026  -2.66987
   D45       -0.32545  -0.00130   0.04294  -0.16321  -0.12027  -0.44572
   D46        1.63433   0.00012   0.05824  -0.16316  -0.10484   1.52949
   D47        0.62905   0.00099   0.04254  -0.16283  -0.12036   0.50869
   D48        2.86320  -0.00133   0.03162  -0.16195  -0.13037   2.73283
   D49       -1.46020   0.00009   0.04692  -0.16190  -0.11493  -1.57514
   D50       -3.13871  -0.00031  -0.01956  -0.10524  -0.12475   3.01973
   D51       -0.04297  -0.00031  -0.00818  -0.10669  -0.11492  -0.15789
   D52       -1.20239   0.00075  -0.04538   0.04779   0.00245  -1.19994
   D53        2.85025  -0.00064  -0.02988   0.03807   0.00824   2.85849
   D54        0.91958  -0.00071  -0.04778   0.04229  -0.00548   0.91410
   D55        0.84112   0.00018  -0.04884   0.04786  -0.00095   0.84016
   D56       -1.38943  -0.00121  -0.03334   0.03815   0.00483  -1.38460
   D57        2.96309  -0.00128  -0.05124   0.04236  -0.00888   2.95421
   D58        2.90937   0.00062  -0.04233   0.05699   0.01462   2.92399
   D59        0.67883  -0.00076  -0.02684   0.04728   0.02040   0.69923
   D60       -1.25184  -0.00083  -0.04474   0.05149   0.00669  -1.24515
   D61        1.90961  -0.00030  -0.02708   0.13310   0.10597   2.01558
   D62       -0.89138  -0.00012  -0.00465   0.10362   0.09909  -0.79229
   D63       -0.12771   0.00018  -0.02047   0.12856   0.10808  -0.01963
   D64       -2.92869   0.00036   0.00195   0.09908   0.10119  -2.82751
   D65       -2.23046   0.00017  -0.02245   0.13286   0.11022  -2.12024
   D66        1.25174   0.00036  -0.00003   0.10338   0.10333   1.35507
         Item               Value     Threshold  Converged?
 Maximum Force            0.005217     0.000450     NO 
 RMS     Force            0.000985     0.000300     NO 
 Maximum Displacement     0.758823     0.001800     NO 
 RMS     Displacement     0.140972     0.001200     NO 
 Predicted change in Energy=-1.249435D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:28:00 2021, MaxMem=  4294967296 cpu:       113.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.249442   -0.929229   -0.773508
      2          6           0       -2.925927    0.286477   -0.160515
      3          6           0       -4.254063    0.059762    0.534626
      4          1           0       -4.683694    1.022100    0.792376
      5          1           0       -4.143832   -0.524356    1.443660
      6          1           0       -4.970674   -0.430697   -0.116690
      7          7           0       -1.901837    0.888674    0.704263
      8          1           0       -3.066582    0.959294   -1.009745
      9          1           0       -1.865743    0.400749    1.591219
     10          1           0       -2.131177    1.849103    0.915720
     11          8           0       -2.925512   -1.984617   -1.120610
     12          1           0       -3.855186   -1.946926   -0.884239
     13          8           0       -1.049317   -0.895961   -0.989224
     14          1           0        4.800089   -0.495188   -0.084249
     15          6           0        3.984669   -0.480257   -0.804387
     16          8           0        1.002014   -0.588629    1.286721
     17          1           0        1.864770    1.046060   -1.805304
     18          1           0        4.321631    0.142223   -1.625693
     19          1           0        3.791143   -1.481527   -1.179124
     20          6           0        2.176945   -0.632355    0.994956
     21          1           0        1.483961   -0.524154   -1.665541
     22          7           0        1.629766    0.327017   -1.135907
     23          6           0        2.739576    0.136700   -0.190850
     24          1           0        3.886361   -1.394233    1.381123
     25          8           0        3.000451   -1.327896    1.742584
     26          1           0        2.986659    1.117890    0.213308
     27         29           0       -0.086585    0.761926   -0.169256
     28         17           0        0.490714    2.939650    0.208787
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520307   0.000000
     3  C    2.589947   1.516102   0.000000
     4  H    3.490740   2.130467   1.084948   0.000000
     5  H    2.944227   2.171203   1.086134   1.762710   0.000000
     6  H    2.843422   2.167314   1.085492   1.737636   1.768370
     7  N    2.368419   1.469436   2.499768   2.786449   2.751346
     8  H    2.071242   1.092546   2.145775   2.422114   3.062822
     9  H    2.740074   2.050761   2.633768   2.994174   2.463186
    10  H    3.253707   2.057112   2.802431   2.685980   3.156392
    11  O    1.300536   2.465695   2.946921   3.973798   3.192515
    12  H    1.904306   2.524953   2.489795   3.508929   2.743381
    13  O    1.219811   2.367822   3.675040   4.479035   3.953864
    14  H    7.096433   7.765832   9.092230   9.644313   9.073538
    15  C    6.250334   6.982750   8.364286   8.941323   8.433753
    16  O    3.864262   4.276566   5.349056   5.930101   5.148639
    17  H    4.679007   5.121823   6.624815   7.044920   7.008942
    18  H    6.712171   7.395584   8.843999   9.365742   9.029359
    19  H    6.079328   7.020145   8.368862   9.054161   8.411837
    20  C    4.775825   5.312124   6.484504   7.060214   6.337604
    21  H    3.859806   4.729623   6.173055   6.817054   6.429556
    22  N    4.093622   4.659117   6.122218   6.637861   6.380708
    23  C    5.134783   5.667563   7.031587   7.540265   7.105626
    24  H    6.519720   7.183919   8.312470   8.923628   8.077413
    25  O    5.835326   6.430391   7.484165   8.091443   7.195541
    26  H    5.708000   5.982447   7.324680   7.692777   7.419882
    27  Cu   2.811242   2.878887   4.284432   4.703811   4.551624
    28  Cl   4.841651   4.341560   5.559931   5.549060   5.916356
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439835   0.000000
     8  H    2.520949   2.073509   0.000000
     9  H    3.639897   1.012948   2.918732   0.000000
    10  H    3.784983   1.009820   2.318223   1.620026   0.000000
    11  O    2.757755   3.554416   2.949373   3.763921   4.413051
    12  H    2.032830   3.792036   3.013928   3.949349   4.541134
    13  O    4.044110   2.603768   2.740757   3.001116   3.512067
    14  H    9.771030   6.888587   8.053358   6.931321   7.384991
    15  C    8.981846   6.229041   7.199626   6.382979   6.766702
    16  O    6.137385   3.309687   4.921716   3.048871   3.987112
    17  H    7.194131   4.528799   4.995865   5.086208   4.900657
    18  H    9.431451   6.687110   7.458733   6.978464   7.142196
    19  H    8.888332   6.447869   7.281118   6.574049   7.110228
    20  C    7.236358   4.362854   5.834959   4.214992   4.972306
    21  H    6.638522   4.367571   4.830955   4.762609   5.036316
    22  N    6.721513   4.021679   4.740398   4.434099   4.546494
    23  C    7.731454   4.786377   5.921040   4.945144   5.280251
    24  H    9.034318   6.258837   7.720023   6.029328   6.851758
    25  O    8.234117   5.479390   7.043822   5.166330   6.091849
    26  H    8.113333   4.918432   6.177600   5.094972   5.217308
    27  Cu   5.027866   2.018475   3.102540   2.528858   2.557241
    28  Cl   6.425879   3.190031   4.249822   3.729614   2.926321
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959993   0.000000
    13  O    2.173141   2.998074   0.000000
    14  H    7.935827   8.812566   5.932551   0.000000
    15  C    7.079103   7.976266   5.054503   1.087994   0.000000
    16  O    4.813469   5.490940   3.079341   4.039018   3.644271
    17  H    5.709694   6.521060   3.595738   3.735448   2.797401
    18  H    7.569653   8.471991   5.507269   1.735300   1.084236
    19  H    6.735724   7.666153   4.879447   1.785942   1.086473
    20  C    5.686765   6.453377   3.796739   2.839786   2.555120
    21  H    4.676895   5.580430   2.648234   3.673967   2.645195
    22  N    5.108272   5.942967   2.948674   3.439906   2.511407
    23  C    6.120266   6.950767   4.007431   2.157860   1.518987
    24  H    7.280717   8.085102   5.497976   1.946920   2.370965
    25  O    6.614091   7.367710   4.904076   2.696186   2.859062
    26  H    6.808719   7.576843   4.668060   2.445217   2.141448
    27  Cu   4.063014   4.695896   2.085136   5.046498   4.303664
    28  Cl   6.138917   6.630247   4.303353   5.518578   4.992996
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.602385   0.000000
    18  H    4.476177   2.623995   0.000000
    19  H    3.828433   3.239091   1.765618   0.000000
    20  C    1.211405   3.279632   3.473824   2.837843   0.000000
    21  H    2.992036   1.621765   2.915136   2.544848   2.751396
    22  N    2.664884   1.010119   2.742294   2.818555   2.400078
    23  C    2.393416   2.049069   2.135815   2.168211   1.521228
    24  H    2.996226   4.493905   3.404571   2.563504   1.910939
    25  O    2.179008   4.417346   3.905388   3.030705   1.311825
    26  H    2.829001   2.310539   2.473055   3.056637   2.080858
    27  Cu   2.264711   2.562258   4.683760   4.592351   2.902237
    28  Cl   3.724530   3.087115   5.085946   5.689107   4.027488
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.013047   0.000000
    23  C    2.046463   1.470045   0.000000
    24  H    3.976270   3.793463   2.475878   0.000000
    25  O    3.815895   3.592105   2.439521   0.959110   0.000000
    26  H    2.912814   2.070512   1.089554   2.912734   2.884570
    27  Cu   2.521802   2.017280   2.894574   4.778807   4.189544
    28  Cl   4.061722   3.151427   3.615746   5.629151   5.182978
                   26         27         28
    26  H    0.000000
    27  Cu   3.117354   0.000000
    28  Cl   3.090077   2.284441   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.95D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.313853   -1.155374   -0.526585
      2          6           0       -2.923174    0.130259    0.009333
      3          6           0       -4.213467    0.006817    0.795763
      4          1           0       -4.603475    1.000847    0.987879
      5          1           0       -4.064551   -0.496010    1.746908
      6          1           0       -4.978847   -0.518775    0.233410
      7          7           0       -1.835682    0.777159    0.756409
      8          1           0       -3.096769    0.727682   -0.888781
      9          1           0       -1.759682    0.370311    1.680944
     10          1           0       -2.028563    1.759147    0.891437
     11          8           0       -3.034834   -2.217130   -0.736956
     12          1           0       -3.947853   -2.130592   -0.453243
     13          8           0       -1.127975   -1.177475   -0.811445
     14          1           0        4.772487   -0.871299   -0.276702
     15          6           0        3.916886   -0.897041   -0.948279
     16          8           0        1.060121   -0.727528    1.308017
     17          1           0        1.780135    0.595351   -1.964405
     18          1           0        4.220343   -0.361449   -1.840816
     19          1           0        3.677185   -1.921799   -1.218166
     20          6           0        2.214508   -0.832378    0.956022
     21          1           0        1.369693   -0.943822   -1.660091
     22          7           0        1.567157   -0.053100   -1.219763
     23          6           0        2.725422   -0.190454   -0.325007
     24          1           0        3.924372   -1.606961    1.313895
     25          8           0        3.063062   -1.481935    1.716889
     26          1           0        3.019802    0.815369   -0.027034
     27         29           0       -0.078396    0.518137   -0.202285
     28         17           0        0.573410    2.702893   -0.058530
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7667801      0.3363279      0.2807019
 Leave Link  202 at Mon Jul 26 19:28:00 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8586453838 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2151
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.22D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     131
 GePol: Fraction of low-weight points (<1% of avg)   =       6.09%
 GePol: Cavity surface area                          =    290.726 Ang**2
 GePol: Cavity volume                                =    303.212 Ang**3
 Leave Link  301 at Mon Jul 26 19:28:00 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.01D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.54D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:28:01 2021, MaxMem=  4294967296 cpu:        16.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:28:02 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998308   -0.057401    0.007909   -0.004845 Ang=  -6.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05240226156    
 Leave Link  401 at Mon Jul 26 19:28:12 2021, MaxMem=  4294967296 cpu:       148.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13880403.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2149.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   1645    846.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2149.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.62D-12 for   1549   1539.
 E= -2747.52922184255    
 DIIS: error= 1.69D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52922184255     IErMin= 1 ErrMin= 1.69D-02
 ErrMax= 1.69D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-01 BMatP= 3.32D-01
 IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.97D-02 MaxDP=1.39D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.94D-02    CP:  1.51D+00
 E= -2745.36998760788     Delta-E=        2.159234234674 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.53D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.52922184255     IErMin= 1 ErrMin= 1.69D-02
 ErrMax= 6.53D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D+01 BMatP= 3.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D+00 0.179D-01
 Coeff:      0.982D+00 0.179D-01
 Gap=     0.145 Goal=   None    Shift=    0.000
 Gap=     0.432 Goal=   None    Shift=    0.000
 RMSDP=1.27D-01 MaxDP=1.93D+01 DE= 2.16D+00 OVMax= 5.60D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.51D-03    CP:  1.07D+00 -4.52D-02
 E= -2747.58181369306     Delta-E=       -2.211826085178 Rises=F Damp=F
 DIIS: error= 2.61D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58181369306     IErMin= 3 ErrMin= 2.61D-03
 ErrMax= 2.61D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-02 BMatP= 3.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.268D-01 0.293D-01 0.997D+00
 Coeff:     -0.268D-01 0.293D-01 0.997D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.13D-03 MaxDP=2.54D-01 DE=-2.21D+00 OVMax= 1.48D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.31D-03    CP:  1.07D+00 -2.24D-02  9.27D-01
 E= -2747.58598353618     Delta-E=       -0.004169843129 Rises=F Damp=F
 DIIS: error= 7.75D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58598353618     IErMin= 4 ErrMin= 7.75D-04
 ErrMax= 7.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-03 BMatP= 2.52D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-01 0.629D-02 0.246D+00 0.768D+00
 Coeff:     -0.200D-01 0.629D-02 0.246D+00 0.768D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.10D-04 MaxDP=1.50D-01 DE=-4.17D-03 OVMax= 9.00D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.94D-04    CP:  1.06D+00 -1.91D-02  8.83D-01  1.12D+00
 E= -2747.58633247861     Delta-E=       -0.000348942428 Rises=F Damp=F
 DIIS: error= 5.92D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58633247861     IErMin= 5 ErrMin= 5.92D-04
 ErrMax= 5.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-03 BMatP= 2.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.554D-02-0.137D-02 0.116D-02 0.402D+00 0.603D+00
 Coeff:     -0.554D-02-0.137D-02 0.116D-02 0.402D+00 0.603D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=1.85D-02 DE=-3.49D-04 OVMax= 4.19D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.34D-04    CP:  1.06D+00 -1.92D-02  8.85D-01  1.14D+00  9.41D-01
 E= -2747.58653759417     Delta-E=       -0.000205115557 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58653759417     IErMin= 6 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-05 BMatP= 1.05D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-02-0.835D-03 0.412D-02 0.529D-01 0.134D+00 0.811D+00
 Coeff:     -0.186D-02-0.835D-03 0.412D-02 0.529D-01 0.134D+00 0.811D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.40D-04 MaxDP=5.27D-02 DE=-2.05D-04 OVMax= 1.32D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.00D-05    CP:  1.06D+00 -2.14D-02  9.03D-01  1.08D+00  7.89D-01
                    CP:  1.08D+00
 E= -2747.58655764645     Delta-E=       -0.000020052275 Rises=F Damp=F
 DIIS: error= 8.62D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58655764645     IErMin= 7 ErrMin= 8.62D-05
 ErrMax= 8.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-05 BMatP= 5.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-03-0.229D-03 0.197D-02-0.509D-01-0.594D-01 0.357D+00
 Coeff-Com:  0.752D+00
 Coeff:     -0.164D-03-0.229D-03 0.197D-02-0.509D-01-0.594D-01 0.357D+00
 Coeff:      0.752D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.47D-05 MaxDP=1.22D-02 DE=-2.01D-05 OVMax= 1.16D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.16D-05    CP:  1.06D+00 -2.19D-02  9.06D-01  1.06D+00  7.75D-01
                    CP:  1.19D+00  1.20D+00
 E= -2747.58656852316     Delta-E=       -0.000010876713 Rises=F Damp=F
 DIIS: error= 7.93D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58656852316     IErMin= 8 ErrMin= 7.93D-05
 ErrMax= 7.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-06 BMatP= 1.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.272D-03 0.712D-04-0.192D-03-0.226D-01-0.394D-01-0.376D-01
 Coeff-Com:  0.221D+00 0.878D+00
 Coeff:      0.272D-03 0.712D-04-0.192D-03-0.226D-01-0.394D-01-0.376D-01
 Coeff:      0.221D+00 0.878D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.60D-05 MaxDP=7.83D-03 DE=-1.09D-05 OVMax= 1.19D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.39D-05    CP:  1.06D+00 -2.20D-02  9.06D-01  1.06D+00  7.89D-01
                    CP:  1.23D+00  1.23D+00  1.77D+00
 E= -2747.58657524538     Delta-E=       -0.000006722224 Rises=F Damp=F
 DIIS: error= 6.83D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58657524538     IErMin= 9 ErrMin= 6.83D-05
 ErrMax= 6.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-06 BMatP= 5.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.896D-04 0.675D-04-0.101D-02 0.181D-01 0.217D-01-0.129D+00
 Coeff-Com: -0.263D+00 0.116D-01 0.134D+01
 Coeff:      0.896D-04 0.675D-04-0.101D-02 0.181D-01 0.217D-01-0.129D+00
 Coeff:     -0.263D+00 0.116D-01 0.134D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.39D-05 MaxDP=8.60D-03 DE=-6.72D-06 OVMax= 1.76D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  1.06D+00 -2.21D-02  9.06D-01  1.05D+00  7.97D-01
                    CP:  1.26D+00  1.28D+00  2.77D+00  1.91D+00
 E= -2747.58658292925     Delta-E=       -0.000007683869 Rises=F Damp=F
 DIIS: error= 5.50D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58658292925     IErMin=10 ErrMin= 5.50D-05
 ErrMax= 5.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-06 BMatP= 2.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-03-0.549D-04 0.271D-02 0.729D-02 0.153D-01 0.516D-01
 Coeff-Com: -0.126D+00-0.796D+00-0.280D+00 0.212D+01
 Coeff:     -0.208D-03-0.549D-04 0.271D-02 0.729D-02 0.153D-01 0.516D-01
 Coeff:     -0.126D+00-0.796D+00-0.280D+00 0.212D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.27D-02 DE=-7.68D-06 OVMax= 3.40D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.40D-05    CP:  1.06D+00 -2.23D-02  9.08D-01  1.03D+00  8.10D-01
                    CP:  1.29D+00  1.31D+00  3.00D+00  3.00D+00  2.31D+00
 E= -2747.58659272530     Delta-E=       -0.000009796048 Rises=F Damp=F
 DIIS: error= 2.80D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58659272530     IErMin=11 ErrMin= 2.80D-05
 ErrMax= 2.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.04D-07 BMatP= 1.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03-0.505D-04-0.387D-03-0.373D-02-0.287D-03 0.949D-01
 Coeff-Com:  0.108D+00-0.205D+00-0.925D+00 0.675D+00 0.126D+01
 Coeff:     -0.118D-03-0.505D-04-0.387D-03-0.373D-02-0.287D-03 0.949D-01
 Coeff:      0.108D+00-0.205D+00-0.925D+00 0.675D+00 0.126D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.99D-05 MaxDP=1.13D-02 DE=-9.80D-06 OVMax= 2.38D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  1.06D+00 -2.24D-02  9.08D-01  1.03D+00  8.28D-01
                    CP:  1.29D+00  1.23D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00
 E= -2747.58659605509     Delta-E=       -0.000003329787 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58659605509     IErMin=12 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D-07 BMatP= 8.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-04-0.178D-05-0.252D-02-0.135D-02-0.950D-04 0.261D-01
 Coeff-Com:  0.896D-01 0.220D+00-0.339D+00-0.487D+00 0.541D+00 0.952D+00
 Coeff:      0.357D-04-0.178D-05-0.252D-02-0.135D-02-0.950D-04 0.261D-01
 Coeff:      0.896D-01 0.220D+00-0.339D+00-0.487D+00 0.541D+00 0.952D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.86D-05 MaxDP=5.84D-03 DE=-3.33D-06 OVMax= 1.09D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.83D-06    CP:  1.06D+00 -2.23D-02  9.08D-01  1.03D+00  8.39D-01
                    CP:  1.27D+00  1.17D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.50D+00
 E= -2747.58659662967     Delta-E=       -0.000000574581 Rises=F Damp=F
 DIIS: error= 5.17D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58659662967     IErMin=13 ErrMin= 5.17D-06
 ErrMax= 5.17D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-08 BMatP= 2.82D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-04 0.603D-05-0.106D-02 0.104D-03 0.775D-03-0.166D-02
 Coeff-Com:  0.164D-01 0.934D-01-0.118D-01-0.219D+00 0.638D-02 0.302D+00
 Coeff-Com:  0.814D+00
 Coeff:      0.374D-04 0.603D-05-0.106D-02 0.104D-03 0.775D-03-0.166D-02
 Coeff:      0.164D-01 0.934D-01-0.118D-01-0.219D+00 0.638D-02 0.302D+00
 Coeff:      0.814D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.88D-06 MaxDP=5.97D-04 DE=-5.75D-07 OVMax= 2.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.19D-06    CP:  1.06D+00 -2.23D-02  9.08D-01  1.04D+00  8.40D-01
                    CP:  1.27D+00  1.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.58D+00  1.29D+00
 E= -2747.58659668287     Delta-E=       -0.000000053203 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58659668287     IErMin=14 ErrMin= 5.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-08 BMatP= 4.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.668D-05 0.267D-05 0.238D-03 0.194D-03 0.417D-03-0.450D-02
 Coeff-Com: -0.163D-01-0.362D-01 0.653D-01 0.868D-01-0.141D+00-0.160D+00
 Coeff-Com:  0.308D+00 0.897D+00
 Coeff:      0.668D-05 0.267D-05 0.238D-03 0.194D-03 0.417D-03-0.450D-02
 Coeff:     -0.163D-01-0.362D-01 0.653D-01 0.868D-01-0.141D+00-0.160D+00
 Coeff:      0.308D+00 0.897D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=7.96D-04 DE=-5.32D-08 OVMax= 1.05D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  1.06D+00 -2.23D-02  9.07D-01  1.04D+00  8.42D-01
                    CP:  1.26D+00  1.16D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.61D+00  1.45D+00  1.72D+00
 E= -2747.58659671186     Delta-E=       -0.000000028987 Rises=F Damp=F
 DIIS: error= 4.71D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58659671186     IErMin=15 ErrMin= 4.71D-06
 ErrMax= 4.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-08 BMatP= 2.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04-0.226D-05 0.493D-03 0.715D-04-0.129D-03-0.163D-03
 Coeff-Com: -0.113D-01-0.499D-01 0.175D-01 0.122D+00-0.372D-01-0.174D+00
 Coeff-Com: -0.312D+00 0.227D+00 0.122D+01
 Coeff:     -0.127D-04-0.226D-05 0.493D-03 0.715D-04-0.129D-03-0.163D-03
 Coeff:     -0.113D-01-0.499D-01 0.175D-01 0.122D+00-0.372D-01-0.174D+00
 Coeff:     -0.312D+00 0.227D+00 0.122D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.82D-06 MaxDP=1.09D-03 DE=-2.90D-08 OVMax= 1.19D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.03D-07    CP:  1.06D+00 -2.22D-02  9.07D-01  1.04D+00  8.44D-01
                    CP:  1.26D+00  1.15D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.64D+00  1.55D+00  2.25D+00  1.76D+00
 E= -2747.58659674080     Delta-E=       -0.000000028943 Rises=F Damp=F
 DIIS: error= 4.05D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58659674080     IErMin=16 ErrMin= 4.05D-06
 ErrMax= 4.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.83D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-05-0.549D-06-0.205D-03-0.254D-03-0.692D-03 0.145D-02
 Coeff-Com:  0.152D-01 0.466D-01-0.378D-01-0.121D+00 0.104D+00 0.186D+00
 Coeff-Com: -0.940D-01-0.707D+00-0.473D+00 0.208D+01
 Coeff:     -0.424D-05-0.549D-06-0.205D-03-0.254D-03-0.692D-03 0.145D-02
 Coeff:      0.152D-01 0.466D-01-0.378D-01-0.121D+00 0.104D+00 0.186D+00
 Coeff:     -0.940D-01-0.707D+00-0.473D+00 0.208D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=3.24D-04 DE=-2.89D-08 OVMax= 1.85D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  1.06D+00 -2.22D-02  9.07D-01  1.04D+00  8.45D-01
                    CP:  1.26D+00  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.65D+00  1.57D+00  2.42D+00  2.60D+00
                    CP:  2.16D+00
 E= -2747.58659677333     Delta-E=       -0.000000032531 Rises=F Damp=F
 DIIS: error= 2.45D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58659677333     IErMin=17 ErrMin= 2.45D-06
 ErrMax= 2.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-09 BMatP= 6.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.584D-05 0.351D-06-0.415D-03 0.933D-04 0.166D-03-0.535D-03
 Coeff-Com:  0.108D-01 0.489D-01-0.121D-01-0.129D+00 0.518D-01 0.173D+00
 Coeff-Com:  0.187D+00-0.376D+00-0.975D+00 0.559D+00 0.146D+01
 Coeff:      0.584D-05 0.351D-06-0.415D-03 0.933D-04 0.166D-03-0.535D-03
 Coeff:      0.108D-01 0.489D-01-0.121D-01-0.129D+00 0.518D-01 0.173D+00
 Coeff:      0.187D+00-0.376D+00-0.975D+00 0.559D+00 0.146D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.83D-06 MaxDP=6.82D-04 DE=-3.25D-08 OVMax= 1.85D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.23D-07    CP:  1.06D+00 -2.22D-02  9.07D-01  1.04D+00  8.46D-01
                    CP:  1.26D+00  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00  1.67D+00  1.50D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00
 E= -2747.58659679047     Delta-E=       -0.000000017144 Rises=F Damp=F
 DIIS: error= 9.24D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58659679047     IErMin=18 ErrMin= 9.24D-07
 ErrMax= 9.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.10D-10 BMatP= 2.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-05 0.433D-06-0.748D-05 0.614D-04 0.179D-03-0.990D-03
 Coeff-Com: -0.273D-02-0.392D-02 0.127D-01 0.865D-02-0.247D-01-0.238D-01
 Coeff-Com:  0.789D-01 0.168D+00-0.355D-01-0.652D+00 0.323D+00 0.115D+01
 Coeff:      0.301D-05 0.433D-06-0.748D-05 0.614D-04 0.179D-03-0.990D-03
 Coeff:     -0.273D-02-0.392D-02 0.127D-01 0.865D-02-0.247D-01-0.238D-01
 Coeff:      0.789D-01 0.168D+00-0.355D-01-0.652D+00 0.323D+00 0.115D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=4.07D-04 DE=-1.71D-08 OVMax= 8.12D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.21D-07    CP:  1.06D+00 -2.22D-02  9.07D-01  1.04D+00  8.47D-01
                    CP:  1.26D+00  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.68D+00  1.44D+00  2.04D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.87D+00
 E= -2747.58659679324     Delta-E=       -0.000000002761 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58659679324     IErMin=19 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-10 BMatP= 7.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-06 0.515D-07 0.976D-04-0.453D-04-0.679D-04-0.127D-03
 Coeff-Com: -0.261D-02-0.105D-01 0.516D-02 0.268D-01-0.148D-01-0.382D-01
 Coeff-Com: -0.217D-01 0.111D+00 0.197D+00-0.247D+00-0.242D+00 0.201D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.677D-06 0.515D-07 0.976D-04-0.453D-04-0.679D-04-0.127D-03
 Coeff:     -0.261D-02-0.105D-01 0.516D-02 0.268D-01-0.148D-01-0.382D-01
 Coeff:     -0.217D-01 0.111D+00 0.197D+00-0.247D+00-0.242D+00 0.201D+00
 Coeff:      0.104D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.16D-07 MaxDP=6.51D-05 DE=-2.76D-09 OVMax= 2.00D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.06D+00 -2.22D-02  9.07D-01  1.04D+00  8.47D-01
                    CP:  1.26D+00  1.14D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.68D+00  1.42D+00  1.94D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.24D+00
 E= -2747.58659679348     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 9.50D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58659679348     IErMin=20 ErrMin= 9.50D-08
 ErrMax= 9.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.47D-11 BMatP= 1.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.708D-06-0.113D-06 0.289D-04-0.221D-04-0.480D-04 0.170D-03
 Coeff-Com: -0.256D-03-0.243D-02-0.114D-02 0.679D-02 0.270D-03-0.725D-02
 Coeff-Com: -0.225D-01 0.708D-03 0.650D-01 0.544D-01-0.137D+00-0.158D+00
 Coeff-Com:  0.338D+00 0.864D+00
 Coeff:     -0.708D-06-0.113D-06 0.289D-04-0.221D-04-0.480D-04 0.170D-03
 Coeff:     -0.256D-03-0.243D-02-0.114D-02 0.679D-02 0.270D-03-0.725D-02
 Coeff:     -0.225D-01 0.708D-03 0.650D-01 0.544D-01-0.137D+00-0.158D+00
 Coeff:      0.338D+00 0.864D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=1.99D-05 DE=-2.41D-10 OVMax= 4.50D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58659679358     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 5.54D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58659679358     IErMin=20 ErrMin= 5.54D-08
 ErrMax= 5.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.83D-12 BMatP= 3.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.696D-07-0.277D-04 0.142D-04 0.209D-04 0.118D-03 0.820D-03
 Coeff-Com:  0.285D-02-0.229D-02-0.694D-02 0.507D-02 0.109D-01 0.196D-02
 Coeff-Com: -0.380D-01-0.527D-01 0.100D+00 0.488D-01-0.107D+00-0.274D+00
 Coeff-Com:  0.176D+00 0.113D+01
 Coeff:      0.696D-07-0.277D-04 0.142D-04 0.209D-04 0.118D-03 0.820D-03
 Coeff:      0.285D-02-0.229D-02-0.694D-02 0.507D-02 0.109D-01 0.196D-02
 Coeff:     -0.380D-01-0.527D-01 0.100D+00 0.488D-01-0.107D+00-0.274D+00
 Coeff:      0.176D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=2.16D-05 DE=-1.07D-10 OVMax= 2.73D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.36D-08    CP:  1.00D+00
 E= -2747.58659679351     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 2.24D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58659679358     IErMin=20 ErrMin= 2.24D-08
 ErrMax= 2.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-12 BMatP= 9.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-04 0.101D-04 0.214D-04 0.217D-05 0.139D-03 0.685D-03
 Coeff-Com: -0.119D-03-0.188D-02 0.549D-03 0.248D-02 0.447D-02-0.493D-02
 Coeff-Com: -0.184D-01 0.118D-02 0.331D-01 0.202D-01-0.107D+00-0.167D+00
 Coeff-Com:  0.140D+00 0.110D+01
 Coeff:     -0.101D-04 0.101D-04 0.214D-04 0.217D-05 0.139D-03 0.685D-03
 Coeff:     -0.119D-03-0.188D-02 0.549D-03 0.248D-02 0.447D-02-0.493D-02
 Coeff:     -0.184D-01 0.118D-02 0.331D-01 0.202D-01-0.107D+00-0.167D+00
 Coeff:      0.140D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.63D-08 MaxDP=1.24D-05 DE= 7.09D-11 OVMax= 1.28D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.80D-08    CP:  1.00D+00  1.47D+00
 E= -2747.58659679353     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58659679358     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.56D-13 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.555D-06 0.223D-05-0.141D-04-0.574D-04-0.124D-03 0.245D-03
 Coeff-Com:  0.248D-03-0.495D-03-0.557D-03 0.158D-02 0.443D-02 0.167D-02
 Coeff-Com: -0.168D-01 0.310D-02 0.267D-01 0.189D-01-0.853D-01-0.197D+00
 Coeff-Com:  0.292D+00 0.951D+00
 Coeff:     -0.555D-06 0.223D-05-0.141D-04-0.574D-04-0.124D-03 0.245D-03
 Coeff:      0.248D-03-0.495D-03-0.557D-03 0.158D-02 0.443D-02 0.167D-02
 Coeff:     -0.168D-01 0.310D-02 0.267D-01 0.189D-01-0.853D-01-0.197D+00
 Coeff:      0.292D+00 0.951D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.71D-08 MaxDP=4.48D-06 DE=-2.00D-11 OVMax= 5.35D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.54D-09    CP:  1.00D+00  1.69D+00  1.10D+00
 E= -2747.58659679355     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.51D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58659679358     IErMin=20 ErrMin= 1.51D-08
 ErrMax= 1.51D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-13 BMatP= 5.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.626D-06-0.629D-05-0.597D-05 0.213D-04 0.147D-04-0.514D-04
 Coeff-Com:  0.975D-05 0.633D-04-0.315D-05 0.454D-03 0.758D-03-0.111D-02
 Coeff-Com: -0.223D-02 0.713D-03 0.155D-01 0.108D-01-0.558D-01-0.140D+00
 Coeff-Com:  0.222D+00 0.949D+00
 Coeff:     -0.626D-06-0.629D-05-0.597D-05 0.213D-04 0.147D-04-0.514D-04
 Coeff:      0.975D-05 0.633D-04-0.315D-05 0.454D-03 0.758D-03-0.111D-02
 Coeff:     -0.223D-02 0.713D-03 0.155D-01 0.108D-01-0.558D-01-0.140D+00
 Coeff:      0.222D+00 0.949D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.29D-08 MaxDP=2.70D-06 DE=-1.55D-11 OVMax= 3.21D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.82D-09    CP:  1.00D+00  1.76D+00  9.08D-01  1.45D+00
 E= -2747.58659679354     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.29D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58659679358     IErMin=20 ErrMin= 1.29D-08
 ErrMax= 1.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-13 BMatP= 1.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-05 0.146D-04 0.347D-04-0.571D-04-0.845D-04 0.140D-03
 Coeff-Com:  0.174D-03-0.468D-03-0.121D-02-0.453D-03 0.489D-02-0.948D-03
 Coeff-Com: -0.857D-02-0.532D-02 0.301D-01 0.624D-01-0.116D+00-0.319D+00
 Coeff-Com:  0.121D+00 0.123D+01
 Coeff:      0.338D-05 0.146D-04 0.347D-04-0.571D-04-0.845D-04 0.140D-03
 Coeff:      0.174D-03-0.468D-03-0.121D-02-0.453D-03 0.489D-02-0.948D-03
 Coeff:     -0.857D-02-0.532D-02 0.301D-01 0.624D-01-0.116D+00-0.319D+00
 Coeff:      0.121D+00 0.123D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.39D-09 MaxDP=8.46D-07 DE= 7.28D-12 OVMax= 3.89D-07

 Error on total polarization charges =  0.01431
 SCF Done:  E(UBHandHLYP) =  -2747.58659679     A.U. after   25 cycles
            NFock= 25  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739187118509D+03 PE=-9.636883062145D+03 EE= 2.585250701459D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:31:57 2021, MaxMem=  4294967296 cpu:      3554.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14331911D+03


 **** Warning!!: The largest beta MO coefficient is  0.14146144D+03

 Leave Link  801 at Mon Jul 26 19:31:57 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:31:58 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:31:58 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:36:21 2021, MaxMem=  4294967296 cpu:      4181.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.81D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D+01 4.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-03 6.34D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-05 6.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.83D-07 3.75D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-09 4.25D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-11 3.20D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.49D-13 2.97D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-15 3.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   621 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:53:54 2021, MaxMem=  4294967296 cpu:     16812.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Mon Jul 26 19:54:02 2021, MaxMem=  4294967296 cpu:       134.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:54:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:57:33 2021, MaxMem=  4294967296 cpu:      3377.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.54093390D+00-2.20575989D+00-1.01670595D+00
 Polarizability= 1.81100883D+02 1.74254207D+00 1.53478279D+02
                -6.60206158D+00 1.20194014D+00 1.33488709D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000425479    0.000872384   -0.001739164
      2        6           0.001047266   -0.001344895   -0.000087669
      3        6          -0.001125715   -0.000074009    0.000292464
      4        1           0.000287684   -0.000570802    0.000757204
      5        1           0.000486756   -0.000656376   -0.000793498
      6        1          -0.000856743    0.000240416   -0.000627418
      7        7           0.000507882    0.001863037    0.000538392
      8        1          -0.000685807   -0.001015646    0.002082409
      9        1          -0.000313032    0.001068920    0.000304761
     10        1           0.000051838    0.000458084   -0.000676789
     11        8          -0.000332672    0.000225529   -0.000311618
     12        1           0.000294729    0.000694084   -0.000155250
     13        8           0.000425297   -0.001397864    0.000065103
     14        1           0.000170116   -0.001607797   -0.001927405
     15        6          -0.000498956    0.002392648   -0.001396894
     16        8           0.000765318    0.002110563   -0.000426598
     17        1           0.000453668    0.000501000    0.000803000
     18        1          -0.000201897   -0.000642454   -0.000832711
     19        1           0.001730599    0.000086855    0.000652323
     20        6           0.001086871   -0.002081423    0.001082865
     21        1          -0.000007843    0.000854853   -0.001045313
     22        7           0.000430400   -0.002902827   -0.000523660
     23        6          -0.001752984    0.000279856    0.002529921
     24        1          -0.000541049    0.001603908    0.001008740
     25        8          -0.001021987   -0.001513124    0.001145388
     26        1          -0.000423314   -0.000151524   -0.000800005
     27       29          -0.000390454    0.000675200    0.000030000
     28       17          -0.000011451    0.000031406    0.000051422
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002902827 RMS     0.001027239
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 19:57:33 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004691771 RMS     0.001124818
 Search for a local minimum.
 Step number   9 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11248D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00088   0.00115   0.00249   0.00363   0.00389
     Eigenvalues ---    0.00431   0.00499   0.01172   0.01226   0.01368
     Eigenvalues ---    0.01597   0.02353   0.02964   0.03052   0.03316
     Eigenvalues ---    0.03418   0.03851   0.04031   0.04161   0.04253
     Eigenvalues ---    0.04645   0.04731   0.04840   0.04866   0.05440
     Eigenvalues ---    0.05505   0.05685   0.06039   0.06286   0.06830
     Eigenvalues ---    0.06877   0.07171   0.08103   0.08662   0.09129
     Eigenvalues ---    0.09483   0.09976   0.10388   0.11063   0.12147
     Eigenvalues ---    0.12994   0.13445   0.14082   0.15672   0.16036
     Eigenvalues ---    0.16736   0.17089   0.17763   0.19336   0.20066
     Eigenvalues ---    0.24227   0.24791   0.25502   0.26530   0.30994
     Eigenvalues ---    0.31718   0.31937   0.34488   0.34639   0.35448
     Eigenvalues ---    0.36041   0.36094   0.36154   0.36210   0.36794
     Eigenvalues ---    0.36864   0.38012   0.46840   0.46860   0.47904
     Eigenvalues ---    0.48007   0.48777   0.51251   0.55876   0.55969
     Eigenvalues ---    0.74322   0.82336   0.90572
 RFO step:  Lambda=-3.39089874D-03 EMin= 8.82920653D-04
 Quintic linear search produced a step of -0.44496.
 Iteration  1 RMS(Cart)=  0.19457022 RMS(Int)=  0.01124539
 Iteration  2 RMS(Cart)=  0.01997108 RMS(Int)=  0.00085367
 Iteration  3 RMS(Cart)=  0.00016056 RMS(Int)=  0.00084937
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00084937
 ITry= 1 IFail=0 DXMaxC= 7.83D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87296  -0.00012  -0.00033   0.00091   0.00083   2.87379
    R2        2.45766  -0.00060  -0.00084   0.00168   0.00083   2.45849
    R3        2.30511  -0.00040   0.00045  -0.00007   0.00070   2.30581
    R4        2.86502   0.00116  -0.00009   0.00849   0.00855   2.87356
    R5        2.77683   0.00129   0.00001   0.00150   0.00129   2.77812
    R6        2.06461  -0.00173  -0.00069  -0.00511  -0.00513   2.05948
    R7        2.05025  -0.00044  -0.00026  -0.00091  -0.00117   2.04909
    R8        2.05250  -0.00026  -0.00028   0.00033   0.00005   2.05254
    R9        2.05128   0.00083   0.00025   0.00073   0.00098   2.05226
   R10        4.05493  -0.00029  -0.00057  -0.00346  -0.00447   4.05045
   R11        1.91420  -0.00026  -0.00025   0.00015  -0.00010   1.91410
   R12        1.90828   0.00028   0.00006  -0.00012  -0.00006   1.90822
   R13        3.81436   0.00067   0.00248   0.00902   0.01122   3.82559
   R14        1.81412  -0.00030  -0.00042  -0.00129  -0.00171   1.81242
   R15        3.94034   0.00045  -0.00487  -0.03285  -0.03768   3.90266
   R16        2.05601  -0.00113  -0.00111  -0.00296  -0.00407   2.05194
   R17        2.04891   0.00020  -0.00014   0.00078   0.00064   2.04955
   R18        2.05314  -0.00061   0.00023  -0.00198  -0.00175   2.05138
   R19        2.87047   0.00231   0.00223   0.00562   0.00785   2.87832
   R20        2.28922  -0.00077  -0.00019   0.00020   0.00001   2.28923
   R21        1.90885  -0.00007  -0.00023   0.00015  -0.00008   1.90877
   R22        2.87470   0.00201  -0.00419   0.00513   0.00094   2.87565
   R23        2.47899   0.00019   0.00088  -0.00107  -0.00019   2.47880
   R24        1.91438  -0.00017  -0.00017  -0.00072  -0.00090   1.91349
   R25        2.77798   0.00007  -0.00273   0.00239  -0.00033   2.77765
   R26        3.81211   0.00027   0.00141   0.00407   0.00548   3.81759
   R27        2.05896  -0.00053   0.00041  -0.00202  -0.00161   2.05735
   R28        1.81245  -0.00099   0.00081  -0.00196  -0.00115   1.81130
   R29        4.31697   0.00003  -0.00271  -0.00523  -0.00794   4.30903
    A1        2.12376  -0.00132  -0.00015  -0.00861  -0.00754   2.11622
    A2        2.07977   0.00089   0.00045   0.01682   0.01484   2.09461
    A3        2.07874   0.00044  -0.00055  -0.00829  -0.00763   2.07111
    A4        2.04327  -0.00153   0.00368  -0.01735  -0.01257   2.03071
    A5        1.82853   0.00060   0.00148   0.02156   0.02109   1.84962
    A6        1.80937  -0.00002  -0.00366   0.00759   0.00410   1.81348
    A7        1.98446   0.00152   0.00154  -0.00157   0.00087   1.98533
    A8        1.87004  -0.00065  -0.00420  -0.00305  -0.00686   1.86318
    A9        1.89989   0.00005  -0.00142   0.00099  -0.00091   1.89898
   A10        1.95547  -0.00045  -0.00106  -0.00842  -0.00822   1.94725
   A11        1.95064   0.00026   0.00424  -0.00010   0.00372   1.95436
   A12        1.89481   0.00023   0.00109   0.00361   0.00446   1.89928
   A13        1.85656  -0.00005   0.00009   0.00178   0.00197   1.85853
   A14        1.58909   0.00082  -0.01243   0.05153   0.03954   1.62863
   A15        1.90307  -0.00002  -0.00293   0.00279  -0.00044   1.90263
   A16        2.45224  -0.00076  -0.00410   0.00125  -0.00440   2.44784
   A17        1.69401  -0.00003   0.01727  -0.05408  -0.03648   1.65753
   A18        1.92063   0.00055   0.00147   0.00421   0.00593   1.92656
   A19        1.93342   0.00006  -0.00171  -0.00550  -0.00611   1.92731
   A20        1.92446  -0.00095  -0.00632   0.01602   0.00713   1.93159
   A21        1.85758  -0.00024   0.00033  -0.00105  -0.00102   1.85656
   A22        1.89298  -0.00026  -0.00233  -0.01686  -0.01859   1.87440
   A23        1.93327   0.00087   0.00880   0.00224   0.01209   1.94536
   A24        1.98870  -0.00110  -0.00038   0.00648   0.00609   1.99479
   A25        1.98931  -0.00064  -0.00083   0.01288   0.00820   1.99751
   A26        1.85078  -0.00070   0.00466   0.00320   0.00773   1.85851
   A27        1.92746  -0.00240  -0.00384  -0.02422  -0.02801   1.89944
   A28        1.93110   0.00266   0.00380   0.02369   0.02745   1.95855
   A29        1.89989  -0.00088  -0.00476   0.00120  -0.00357   1.89632
   A30        1.90448  -0.00001   0.00129  -0.00460  -0.00337   1.90110
   A31        1.94725   0.00120  -0.00104   0.00071  -0.00031   1.94694
   A32        2.12729  -0.00404   0.00227  -0.00544  -0.00317   2.12412
   A33        2.08372  -0.00069   0.00233  -0.00696  -0.00463   2.07909
   A34        2.07159   0.00469  -0.00476   0.01231   0.00755   2.07914
   A35        1.85992   0.00001   0.00084  -0.00216  -0.00133   1.85859
   A36        1.92042  -0.00153  -0.00474  -0.00955  -0.01429   1.90613
   A37        1.94124   0.00037   0.00798  -0.00411   0.00390   1.94514
   A38        1.91345   0.00109   0.00561   0.00365   0.00931   1.92276
   A39        1.88516  -0.00076  -0.00744  -0.00582  -0.01335   1.87181
   A40        1.94141   0.00082  -0.00205   0.01733   0.01527   1.95668
   A41        1.99619   0.00366  -0.00240   0.01266   0.01032   2.00651
   A42        1.99516  -0.00374   0.00083  -0.02667  -0.02587   1.96929
   A43        1.90679   0.00066   0.00593   0.00209   0.00778   1.91457
   A44        1.86226   0.00055   0.00635   0.00580   0.01224   1.87450
   A45        1.82347  -0.00149  -0.00536   0.00964   0.00419   1.82766
   A46        1.86825   0.00038  -0.00630  -0.00115  -0.00752   1.86072
   A47        1.98421  -0.00044  -0.00130   0.00489   0.00358   1.98779
   A48        1.37442   0.00069   0.00004   0.00732   0.00838   1.38280
   A49        1.66673  -0.00020   0.00710   0.01457   0.02754   1.69427
   A50        1.60378  -0.00174  -0.01234  -0.02147  -0.03516   1.56863
   A51        2.79258  -0.00018  -0.00148  -0.05858  -0.06120   2.73138
   A52        1.64066   0.00173   0.00739   0.01855   0.02404   1.66470
   A53        2.97820  -0.00105  -0.01231  -0.01414  -0.02677   2.95143
   A54        3.17683   0.00166   0.00888   0.06464   0.07357   3.25041
    D1        0.41510  -0.00052   0.00979   0.13847   0.14810   0.56320
    D2        2.63136   0.00091   0.01580   0.14205   0.15785   2.78921
    D3       -1.69355   0.00041   0.01034   0.14960   0.15987  -1.53368
    D4       -2.77277  -0.00018   0.00432   0.13603   0.14000  -2.63277
    D5       -0.55652   0.00125   0.01033   0.13961   0.14976  -0.40676
    D6        1.40176   0.00075   0.00487   0.14716   0.15178   1.55354
    D7       -0.08778   0.00047   0.00985   0.01172   0.02148  -0.06630
    D8        3.10007   0.00013   0.01528   0.01352   0.02889   3.12896
    D9        0.16579  -0.00146  -0.02386  -0.10692  -0.13080   0.03499
   D10       -3.02087  -0.00118  -0.02917  -0.10933  -0.13870   3.12361
   D11       -2.99969  -0.00031   0.03351  -0.13201  -0.09886  -3.09855
   D12        1.18769  -0.00034   0.03375  -0.13187  -0.09868   1.08901
   D13       -0.95418  -0.00019   0.03524  -0.12926  -0.09481  -1.04900
   D14        1.14584  -0.00120   0.02686  -0.14625  -0.11859   1.02725
   D15       -0.94996  -0.00124   0.02710  -0.14612  -0.11841  -1.06837
   D16       -3.09183  -0.00108   0.02859  -0.14350  -0.11455   3.07681
   D17       -1.42125  -0.00042   0.01260  -0.09379  -0.08133  -1.50258
   D18        2.81262  -0.00051   0.01234  -0.09175  -0.08000   2.73262
   D19        0.66622  -0.00100   0.00671  -0.10191  -0.09613   0.57009
   D20        0.83072  -0.00088   0.01965  -0.10055  -0.08045   0.75027
   D21       -1.21859  -0.00097   0.01939  -0.09852  -0.07912  -1.29771
   D22        2.91819  -0.00146   0.01376  -0.10867  -0.09525   2.82295
   D23        2.94733  -0.00040   0.01769  -0.11018  -0.09212   2.85521
   D24        0.89801  -0.00049   0.01743  -0.10814  -0.09078   0.80723
   D25       -1.24839  -0.00098   0.01180  -0.11830  -0.10691  -1.35530
   D26       -0.49079   0.00032  -0.01362   0.04501   0.03229  -0.45850
   D27        2.31277   0.00001  -0.01732  -0.02364  -0.03989   2.27288
   D28        1.61335   0.00026  -0.01701   0.04933   0.03218   1.64553
   D29       -1.86628  -0.00005  -0.02071  -0.01932  -0.04000  -1.90628
   D30       -2.63727   0.00031  -0.01303   0.03938   0.02664  -2.61063
   D31        0.16628  -0.00001  -0.01673  -0.02927  -0.04554   0.12074
   D32        0.18810   0.00091   0.02161   0.03372   0.05452   0.24262
   D33       -2.98874  -0.00074   0.01273  -0.03092  -0.01905  -3.00779
   D34       -1.11856  -0.00065  -0.00137  -0.08793  -0.08621  -1.20477
   D35       -1.09400   0.00003  -0.05082  -0.00560  -0.05643  -1.15043
   D36        3.03497  -0.00065  -0.05829  -0.00183  -0.06009   2.97489
   D37        0.94237   0.00087  -0.05504   0.01580  -0.03914   0.90322
   D38       -3.12389  -0.00064  -0.05950  -0.02033  -0.07992   3.07937
   D39        1.00508  -0.00132  -0.06697  -0.01656  -0.08358   0.92150
   D40       -1.08753   0.00020  -0.06373   0.00107  -0.06263  -1.15016
   D41        1.05931  -0.00029  -0.05377  -0.01924  -0.07306   0.98624
   D42       -1.09490  -0.00097  -0.06124  -0.01547  -0.07672  -1.17163
   D43        3.09568   0.00055  -0.05799   0.00216  -0.05578   3.03990
   D44       -2.66987   0.00090   0.04906   0.09810   0.14712  -2.52275
   D45       -0.44572  -0.00094   0.05352   0.07684   0.13035  -0.31537
   D46        1.52949  -0.00094   0.04665   0.08213   0.12882   1.65832
   D47        0.50869   0.00215   0.05356   0.10095   0.15447   0.66315
   D48        2.73283   0.00031   0.05801   0.07968   0.13769   2.87053
   D49       -1.57514   0.00031   0.05114   0.08498   0.13616  -1.43897
   D50        3.01973   0.00205   0.05551   0.06443   0.11994   3.13966
   D51       -0.15789   0.00076   0.05114   0.06167   0.11281  -0.04508
   D52       -1.19994   0.00075  -0.00109  -0.05628  -0.05749  -1.25743
   D53        2.85849  -0.00179  -0.00367  -0.05825  -0.06192   2.79657
   D54        0.91410  -0.00051   0.00244  -0.07128  -0.06877   0.84533
   D55        0.84016   0.00051   0.00042  -0.06233  -0.06205   0.77811
   D56       -1.38460  -0.00203  -0.00215  -0.06430  -0.06648  -1.45107
   D57        2.95421  -0.00075   0.00395  -0.07733  -0.07333   2.88087
   D58        2.92399   0.00079  -0.00650  -0.05632  -0.06286   2.86112
   D59        0.69923  -0.00175  -0.00908  -0.05829  -0.06729   0.63194
   D60       -1.24515  -0.00047  -0.00297  -0.07132  -0.07415  -1.31930
   D61        2.01558  -0.00020  -0.04715  -0.05949  -0.10730   1.90828
   D62       -0.79229   0.00000  -0.04409   0.00287  -0.04059  -0.83288
   D63       -0.01963   0.00003  -0.04809  -0.05112  -0.09991  -0.11954
   D64       -2.82751   0.00023  -0.04503   0.01124  -0.03320  -2.86070
   D65       -2.12024  -0.00133  -0.04904  -0.06235  -0.11196  -2.23221
   D66        1.35507  -0.00112  -0.04598   0.00001  -0.04525   1.30982
         Item               Value     Threshold  Converged?
 Maximum Force            0.004692     0.000450     NO 
 RMS     Force            0.001125     0.000300     NO 
 Maximum Displacement     0.782939     0.001800     NO 
 RMS     Displacement     0.198106     0.001200     NO 
 Predicted change in Energy=-3.305128D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:57:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.270885   -0.809086   -0.927743
      2          6           0       -2.936533    0.297536   -0.124644
      3          6           0       -4.203170   -0.081841    0.626357
      4          1           0       -4.596309    0.801496    1.117206
      5          1           0       -4.009661   -0.842850    1.376799
      6          1           0       -4.982144   -0.434943   -0.042925
      7          7           0       -1.885600    0.862370    0.734281
      8          1           0       -3.173963    1.055882   -0.870478
      9          1           0       -1.809680    0.332101    1.593938
     10          1           0       -2.119665    1.807340    1.002458
     11          8           0       -2.971208   -1.752785   -1.485883
     12          1           0       -3.910326   -1.712482   -1.295394
     13          8           0       -1.063961   -0.792200   -1.106341
     14          1           0        4.808913   -0.595000   -0.187277
     15          6           0        3.925250   -0.634598   -0.817054
     16          8           0        1.018408   -0.459886    1.340220
     17          1           0        1.865063    0.936712   -1.851162
     18          1           0        4.194939   -0.162983   -1.755750
     19          1           0        3.678206   -1.674055   -1.009158
     20          6           0        2.201191   -0.484118    1.079541
     21          1           0        1.447001   -0.611293   -1.616479
     22          7           0        1.621475    0.263974   -1.138177
     23          6           0        2.749032    0.116485   -0.206848
     24          1           0        3.952154   -0.979919    1.667831
     25          8           0        3.036567   -0.997483    1.950874
     26          1           0        3.059325    1.123153    0.068115
     27         29           0       -0.086095    0.778751   -0.189317
     28         17           0        0.510855    2.951321    0.161511
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520745   0.000000
     3  C    2.584151   1.520624   0.000000
     4  H    3.490471   2.133313   1.084331   0.000000
     5  H    2.887109   2.169427   1.086159   1.765054   0.000000
     6  H    2.876423   2.174334   1.086011   1.738837   1.768537
     7  N    2.388417   1.470119   2.504857   2.738298   2.798614
     8  H    2.072905   1.089830   2.143407   2.457370   3.058403
     9  H    2.806046   2.055363   2.614642   2.865816   2.503513
    10  H    3.254877   2.053568   2.837507   2.675566   3.276541
    11  O    1.300977   2.461298   2.961645   3.992665   3.178256
    12  H    1.907632   2.521726   2.537297   3.551239   2.811893
    13  O    1.220184   2.378609   3.655337   4.467830   3.853012
    14  H    7.121633   7.796953   9.063276   9.597399   8.959633
    15  C    6.199580   6.959337   8.274067   8.855546   8.235240
    16  O    4.010617   4.284982   5.283691   5.758981   5.042765
    17  H    4.583293   5.142444   6.633174   7.111878   6.935341
    18  H    6.550567   7.330108   8.729791   9.298932   8.808550
    19  H    6.012194   6.958757   8.205250   8.894794   8.092403
    20  C    4.912663   5.334534   6.432965   6.918108   6.228302
    21  H    3.786311   4.718782   6.102053   6.781636   6.228041
    22  N    4.043044   4.669455   6.095872   6.636001   6.265769
    23  C    5.155185   5.689041   7.004760   7.495091   7.007724
    24  H    6.744806   7.231796   8.270460   8.749448   7.968312
    25  O    6.040776   6.454670   7.416638   7.886197   7.071266
    26  H    5.756424   6.055503   7.382918   7.733873   7.453080
    27  Cu   2.799965   2.891496   4.284419   4.695695   4.525117
    28  Cl   4.802626   4.359925   5.624783   5.623009   6.025590
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.446107   0.000000
     8  H    2.485342   2.067021   0.000000
     9  H    3.651329   1.012896   2.908345   0.000000
    10  H    3.783443   1.009789   2.276866   1.619342   0.000000
    11  O    2.804050   3.598154   2.882437   3.896306   4.426223
    12  H    2.085564   3.853435   2.895967   4.115978   4.568997
    13  O    4.075616   2.607793   2.814809   3.018553   3.509865
    14  H    9.793429   6.913010   8.180372   6.916504   7.429126
    15  C    8.943199   6.197866   7.297904   6.295778   6.768655
    16  O    6.157949   3.247890   4.976014   2.947830   3.886117
    17  H    7.213556   4.556042   5.134951   5.073264   4.977870
    18  H    9.339517   6.650155   7.521307   6.893546   7.166876
    19  H    8.801742   6.358378   7.377263   6.396692   7.055637
    20  C    7.270670   4.316723   5.921693   4.125277   4.891474
    21  H    6.621259   4.336356   4.968832   4.669341   5.042789
    22  N    6.730218   4.020417   4.867751   4.386562   4.578256
    23  C    7.752549   4.787681   6.033634   4.906239   5.293923
    24  H    9.112923   6.192328   7.833839   5.909788   6.714055
    25  O    8.281993   5.400637   7.123693   5.037987   5.945860
    26  H    8.191778   4.996406   6.303916   5.163440   5.306887
    27  Cu   5.046363   2.024413   3.174226   2.519969   2.571718
    28  Cl   6.456130   3.230291   4.270313   3.781144   2.989234
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959089   0.000000
    13  O    2.168956   2.997408   0.000000
    14  H    7.972273   8.860125   5.947623   0.000000
    15  C    7.018462   7.923818   5.000075   1.085839   0.000000
    16  O    5.057221   5.727816   3.229915   4.088940   3.624098
    17  H    5.545840   6.378261   3.481820   3.712264   2.789761
    18  H    7.345336   8.264877   5.336073   1.738882   1.084576
    19  H    6.666946   7.594025   4.824444   1.765885   1.085544
    20  C    5.911399   6.670820   3.941347   2.901265   2.567508
    21  H    4.565154   5.478746   2.568637   3.653127   2.604102
    22  N    5.028017   5.876386   2.885841   3.435376   2.493579
    23  C    6.152337   6.991216   4.021655   2.179382   1.523144
    24  H    7.646972   8.434213   5.735214   2.079333   2.508908
    25  O    6.962409   7.701220   5.118890   2.806224   2.929653
    26  H    6.859538   7.646962   4.695680   2.465428   2.150126
    27  Cu   4.051375   4.696210   2.065198   5.084122   4.299128
    28  Cl   6.080073   6.589422   4.254579   5.583131   5.047227
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.585000   0.000000
    18  H    4.445619   2.578130   0.000000
    19  H    3.750774   3.288246   1.762882   0.000000
    20  C    1.211411   3.274257   3.480953   2.821380   0.000000
    21  H    2.991435   1.620546   2.787749   2.544913   2.802410
    22  N    2.651436   1.010078   2.680748   2.828912   2.411221
    23  C    2.391795   2.039103   2.137252   2.170967   1.521726
    24  H    2.997437   4.518045   3.528064   2.779054   1.912531
    25  O    2.175976   4.423687   3.972062   3.103423   1.311723
    26  H    2.879168   2.268181   2.504047   3.060704   2.083914
    27  Cu   2.256908   2.567819   4.654871   4.567095   2.904568
    28  Cl   3.644626   3.153313   5.191075   5.726839   3.937291
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012574   0.000000
    23  C    2.052317   1.469868   0.000000
    24  H    4.147092   3.853961   2.482746   0.000000
    25  O    3.924522   3.624361   2.445274   0.958500   0.000000
    26  H    2.906158   2.064157   1.088700   2.789112   2.835912
    27  Cu   2.513840   2.020179   2.911503   4.780102   4.181679
    28  Cl   4.090212   3.185044   3.630623   5.437480   5.017379
                   26         27         28
    26  H    0.000000
    27  Cu   3.174674   0.000000
    28  Cl   3.137773   2.280239   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.43D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.373763   -1.111772   -0.496031
      2          6           0       -2.928836    0.155401    0.135503
      3          6           0       -4.136425   -0.016119    1.043581
      4          1           0       -4.455132    0.960864    1.389565
      5          1           0       -3.903143   -0.634229    1.905707
      6          1           0       -4.982629   -0.447839    0.517293
      7          7           0       -1.788123    0.816552    0.785813
      8          1           0       -3.205528    0.773909   -0.718089
      9          1           0       -1.654592    0.450873    1.720910
     10          1           0       -1.966000    1.805131    0.889477
     11          8           0       -3.151602   -2.106595   -0.808816
     12          1           0       -4.068442   -1.985669   -0.554583
     13          8           0       -1.187351   -1.187551   -0.770859
     14          1           0        4.746915   -1.113533   -0.379415
     15          6           0        3.810431   -1.225075   -0.917563
     16          8           0        1.112172   -0.512558    1.394536
     17          1           0        1.720846    0.227992   -2.059929
     18          1           0        4.012061   -0.948562   -1.946733
     19          1           0        3.512874   -2.268687   -0.890403
     20          6           0        2.265954   -0.642650    1.049025
     21          1           0        1.273610   -1.227671   -1.505677
     22          7           0        1.518623   -0.288864   -1.215995
     23          6           0        2.718210   -0.317350   -0.367059
     24          1           0        4.044362   -1.107005    1.577624
     25          8           0        3.157161   -1.026967    1.931447
     26          1           0        3.084932    0.706249   -0.312020
     27         29           0       -0.080677    0.475525   -0.246938
     28         17           0        0.617031    2.643464   -0.359791
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7706481      0.3277208      0.2852191
 Leave Link  202 at Mon Jul 26 19:57:34 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1563.8552551588 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2156
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    292.074 Ang**2
 GePol: Cavity volume                                =    304.245 Ang**3
 Leave Link  301 at Mon Jul 26 19:57:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.99D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:57:34 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:57:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998681    0.050410   -0.008114    0.005442 Ang=   5.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05322380724    
 Leave Link  401 at Mon Jul 26 19:57:37 2021, MaxMem=  4294967296 cpu:        40.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13945008.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2134.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.90D-15 for   1827    373.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2152.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.33D-11 for   1260   1234.
 E= -2747.49642323003    
 DIIS: error= 1.83D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49642323003     IErMin= 1 ErrMin= 1.83D-02
 ErrMax= 1.83D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-01 BMatP= 5.37D-01
 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.92D-02 MaxDP=1.32D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.24D-02    CP:  1.39D+00
 E= -2745.18939396662     Delta-E=        2.307029263411 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.63D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49642323003     IErMin= 1 ErrMin= 1.83D-02
 ErrMax= 8.63D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D+01 BMatP= 5.37D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D+00 0.247D-01
 Coeff:      0.975D+00 0.247D-01
 Gap=    -0.102 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 RMSDP=1.26D-01 MaxDP=1.79D+01 DE= 2.31D+00 OVMax= 4.98D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.73D-03    CP:  9.19D-01  1.68D-02
 E= -2747.57919237268     Delta-E=       -2.389798406060 Rises=F Damp=F
 DIIS: error= 5.65D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57919237268     IErMin= 3 ErrMin= 5.65D-03
 ErrMax= 5.65D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.34D-02 BMatP= 5.37D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-01 0.461D-01 0.969D+00
 Coeff:     -0.152D-01 0.461D-01 0.969D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.07D-03 MaxDP=7.82D-01 DE=-2.39D+00 OVMax= 1.84D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.58D-03    CP:  8.90D-01  6.65D-02  1.09D+00
 E= -2747.58816195542     Delta-E=       -0.008969582745 Rises=F Damp=F
 DIIS: error= 6.67D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58816195542     IErMin= 4 ErrMin= 6.67D-04
 ErrMax= 6.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-03 BMatP= 6.34D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-01 0.403D-02 0.102D+00 0.905D+00
 Coeff:     -0.118D-01 0.403D-02 0.102D+00 0.905D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-03 MaxDP=2.34D-01 DE=-8.97D-03 OVMax= 8.14D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.19D-04    CP:  8.75D-01  7.05D-02  1.10D+00  1.12D+00
 E= -2747.58864118055     Delta-E=       -0.000479225127 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58864118055     IErMin= 5 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-04 BMatP= 1.62D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-02-0.146D-02 0.354D-02 0.330D+00 0.673D+00
 Coeff:     -0.474D-02-0.146D-02 0.354D-02 0.330D+00 0.673D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.40D-04 MaxDP=5.48D-02 DE=-4.79D-04 OVMax= 3.23D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.88D-04    CP:  8.80D-01  6.99D-02  1.11D+00  1.11D+00  7.76D-01
 E= -2747.58878089906     Delta-E=       -0.000139718511 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58878089906     IErMin= 6 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-04 BMatP= 5.77D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-02-0.758D-03 0.137D-01-0.296D-01 0.153D+00 0.865D+00
 Coeff:     -0.153D-02-0.758D-03 0.137D-01-0.296D-01 0.153D+00 0.865D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=4.97D-02 DE=-1.40D-04 OVMax= 2.00D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.48D-05    CP:  8.82D-01  6.74D-02  1.11D+00  1.06D+00  7.08D-01
                    CP:  1.23D+00
 E= -2747.58881179314     Delta-E=       -0.000030894079 Rises=F Damp=F
 DIIS: error= 8.37D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58881179314     IErMin= 7 ErrMin= 8.37D-05
 ErrMax= 8.37D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-05 BMatP= 1.02D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-04-0.122D-03 0.515D-02-0.672D-01-0.697D-01 0.298D+00
 Coeff-Com:  0.833D+00
 Coeff:     -0.224D-04-0.122D-03 0.515D-02-0.672D-01-0.697D-01 0.298D+00
 Coeff:      0.833D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.41D-05 MaxDP=9.41D-03 DE=-3.09D-05 OVMax= 1.60D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.21D-05    CP:  8.82D-01  6.67D-02  1.11D+00  1.04D+00  7.17D-01
                    CP:  1.28D+00  1.39D+00
 E= -2747.58882294689     Delta-E=       -0.000011153750 Rises=F Damp=F
 DIIS: error= 7.88D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58882294689     IErMin= 8 ErrMin= 7.88D-05
 ErrMax= 7.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-06 BMatP= 1.61D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-03 0.469D-04-0.208D-02-0.168D-02-0.282D-01-0.937D-01
 Coeff-Com:  0.162D+00 0.963D+00
 Coeff:      0.205D-03 0.469D-04-0.208D-02-0.168D-02-0.282D-01-0.937D-01
 Coeff:      0.162D+00 0.963D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.07D-05 MaxDP=4.31D-03 DE=-1.12D-05 OVMax= 1.26D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.73D-05    CP:  8.82D-01  6.68D-02  1.11D+00  1.04D+00  7.26D-01
                    CP:  1.30D+00  1.53D+00  1.37D+00
 E= -2747.58882844943     Delta-E=       -0.000005502536 Rises=F Damp=F
 DIIS: error= 7.46D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58882844943     IErMin= 9 ErrMin= 7.46D-05
 ErrMax= 7.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.57D-06 BMatP= 3.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.661D-04 0.520D-04-0.381D-04 0.791D-02 0.632D-03-0.865D-01
 Coeff-Com: -0.122D+00 0.279D+00 0.921D+00
 Coeff:      0.661D-04 0.520D-04-0.381D-04 0.791D-02 0.632D-03-0.865D-01
 Coeff:     -0.122D+00 0.279D+00 0.921D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.66D-05 MaxDP=3.52D-03 DE=-5.50D-06 OVMax= 1.15D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.29D-06    CP:  8.82D-01  6.66D-02  1.11D+00  1.04D+00  7.24D-01
                    CP:  1.31D+00  1.64D+00  1.68D+00  1.57D+00
 E= -2747.58883243720     Delta-E=       -0.000003987770 Rises=F Damp=F
 DIIS: error= 6.52D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58883243720     IErMin=10 ErrMin= 6.52D-05
 ErrMax= 6.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-06 BMatP= 2.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03-0.301D-04 0.191D-02 0.435D-02 0.233D-01 0.338D-01
 Coeff-Com: -0.199D+00-0.654D+00 0.450D+00 0.134D+01
 Coeff:     -0.129D-03-0.301D-04 0.191D-02 0.435D-02 0.233D-01 0.338D-01
 Coeff:     -0.199D+00-0.654D+00 0.450D+00 0.134D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.03D-05 MaxDP=2.31D-03 DE=-3.99D-06 OVMax= 2.04D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.57D-06    CP:  8.82D-01  6.66D-02  1.11D+00  1.03D+00  7.25D-01
                    CP:  1.31D+00  1.74D+00  2.11D+00  2.54D+00  2.38D+00
 E= -2747.58883796459     Delta-E=       -0.000005527399 Rises=F Damp=F
 DIIS: error= 4.80D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58883796459     IErMin=11 ErrMin= 4.80D-05
 ErrMax= 4.80D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-07 BMatP= 1.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.732D-04-0.444D-04-0.109D-02-0.398D-02 0.689D-02 0.911D-01
 Coeff-Com:  0.914D-01-0.360D+00-0.786D+00 0.984D-01 0.186D+01
 Coeff:     -0.732D-04-0.444D-04-0.109D-02-0.398D-02 0.689D-02 0.911D-01
 Coeff:      0.914D-01-0.360D+00-0.786D+00 0.984D-01 0.186D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.93D-05 MaxDP=4.83D-03 DE=-5.53D-06 OVMax= 2.95D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  8.82D-01  6.68D-02  1.11D+00  1.04D+00  7.26D-01
                    CP:  1.30D+00  1.75D+00  2.37D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00
 E= -2747.58884289012     Delta-E=       -0.000004925527 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58884289012     IErMin=12 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-07 BMatP= 9.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-04 0.886D-05-0.198D-02-0.208D-02-0.772D-02 0.172D-01
 Coeff-Com:  0.129D+00 0.197D+00-0.460D+00-0.634D+00 0.566D+00 0.120D+01
 Coeff:      0.438D-04 0.886D-05-0.198D-02-0.208D-02-0.772D-02 0.172D-01
 Coeff:      0.129D+00 0.197D+00-0.460D+00-0.634D+00 0.566D+00 0.120D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.59D-05 MaxDP=2.76D-03 DE=-4.93D-06 OVMax= 1.72D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.22D-01
                    CP:  1.31D+00  1.71D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.74D+00
 E= -2747.58884402004     Delta-E=       -0.000001129923 Rises=F Damp=F
 DIIS: error= 6.66D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58884402004     IErMin=13 ErrMin= 6.66D-06
 ErrMax= 6.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-08 BMatP= 2.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-04 0.528D-05-0.483D-03 0.217D-03-0.180D-02-0.583D-02
 Coeff-Com:  0.937D-02 0.730D-01 0.247D-01-0.120D+00-0.173D+00 0.258D+00
 Coeff-Com:  0.935D+00
 Coeff:      0.283D-04 0.528D-05-0.483D-03 0.217D-03-0.180D-02-0.583D-02
 Coeff:      0.937D-02 0.730D-01 0.247D-01-0.120D+00-0.173D+00 0.258D+00
 Coeff:      0.935D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=1.26D-03 DE=-1.13D-06 OVMax= 3.01D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.16D-06    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.22D-01
                    CP:  1.31D+00  1.69D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00  1.35D+00
 E= -2747.58884409077     Delta-E=       -0.000000070729 Rises=F Damp=F
 DIIS: error= 4.79D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58884409077     IErMin=14 ErrMin= 4.79D-06
 ErrMax= 4.79D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-08 BMatP= 4.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-05 0.382D-06 0.394D-03 0.358D-03 0.162D-02-0.244D-02
 Coeff-Com: -0.302D-01-0.510D-01 0.116D+00 0.151D+00-0.156D+00-0.267D+00
 Coeff-Com:  0.110D+00 0.113D+01
 Coeff:     -0.278D-05 0.382D-06 0.394D-03 0.358D-03 0.162D-02-0.244D-02
 Coeff:     -0.302D-01-0.510D-01 0.116D+00 0.151D+00-0.156D+00-0.267D+00
 Coeff:      0.110D+00 0.113D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.98D-06 MaxDP=8.55D-04 DE=-7.07D-08 OVMax= 1.52D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.31D-07    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.23D-01
                    CP:  1.31D+00  1.68D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.82D+00  1.51D+00  1.77D+00
 E= -2747.58884411424     Delta-E=       -0.000000023472 Rises=F Damp=F
 DIIS: error= 3.62D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58884411424     IErMin=15 ErrMin= 3.62D-06
 ErrMax= 3.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.58D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.644D-05-0.926D-06 0.230D-03 0.134D-04 0.828D-03 0.573D-03
 Coeff-Com: -0.115D-01-0.324D-01 0.317D-01 0.704D-01-0.115D-01-0.132D+00
 Coeff-Com: -0.150D+00 0.309D+00 0.924D+00
 Coeff:     -0.644D-05-0.926D-06 0.230D-03 0.134D-04 0.828D-03 0.573D-03
 Coeff:     -0.115D-01-0.324D-01 0.317D-01 0.704D-01-0.115D-01-0.132D+00
 Coeff:     -0.150D+00 0.309D+00 0.924D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.03D-04 DE=-2.35D-08 OVMax= 8.58D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.75D-07    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.23D-01
                    CP:  1.31D+00  1.68D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.81D+00  1.53D+00  1.95D+00  1.32D+00
 E= -2747.58884412581     Delta-E=       -0.000000011570 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58884412581     IErMin=16 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.49D-09 BMatP= 6.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.777D-07-0.561D-06-0.210D-03-0.218D-03-0.954D-03 0.140D-02
 Coeff-Com:  0.181D-01 0.297D-01-0.692D-01-0.886D-01 0.982D-01 0.150D+00
 Coeff-Com: -0.917D-01-0.678D+00 0.165D+00 0.147D+01
 Coeff:     -0.777D-07-0.561D-06-0.210D-03-0.218D-03-0.954D-03 0.140D-02
 Coeff:      0.181D-01 0.297D-01-0.692D-01-0.886D-01 0.982D-01 0.150D+00
 Coeff:     -0.917D-01-0.678D+00 0.165D+00 0.147D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.84D-04 DE=-1.16D-08 OVMax= 1.29D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.63D-07    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.23D-01
                    CP:  1.31D+00  1.68D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.79D+00  1.52D+00  1.98D+00  1.79D+00
                    CP:  2.37D+00
 E= -2747.58884414045     Delta-E=       -0.000000014634 Rises=F Damp=F
 DIIS: error= 2.26D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58884414045     IErMin=17 ErrMin= 2.26D-06
 ErrMax= 2.26D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.68D-09 BMatP= 4.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-05 0.728D-06-0.247D-03-0.524D-04-0.940D-03-0.149D-03
 Coeff-Com:  0.155D-01 0.373D-01-0.504D-01-0.873D-01 0.443D-01 0.157D+00
 Coeff-Com:  0.779D-01-0.482D+00-0.700D+00 0.565D+00 0.142D+01
 Coeff:      0.381D-05 0.728D-06-0.247D-03-0.524D-04-0.940D-03-0.149D-03
 Coeff:      0.155D-01 0.373D-01-0.504D-01-0.873D-01 0.443D-01 0.157D+00
 Coeff:      0.779D-01-0.482D+00-0.700D+00 0.565D+00 0.142D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=2.22D-04 DE=-1.46D-08 OVMax= 1.59D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.44D-07    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.23D-01
                    CP:  1.31D+00  1.68D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.78D+00  1.48D+00  1.91D+00  2.24D+00
                    CP:  3.00D+00  2.28D+00
 E= -2747.58884415277     Delta-E=       -0.000000012325 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58884415277     IErMin=18 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-09 BMatP= 2.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-05 0.517D-06-0.227D-04 0.152D-03 0.266D-04-0.146D-02
 Coeff-Com: -0.246D-02 0.497D-02 0.139D-01 0.434D-02-0.365D-01-0.470D-02
 Coeff-Com:  0.986D-01 0.179D+00-0.516D+00-0.645D+00 0.802D+00 0.110D+01
 Coeff:      0.311D-05 0.517D-06-0.227D-04 0.152D-03 0.266D-04-0.146D-02
 Coeff:     -0.246D-02 0.497D-02 0.139D-01 0.434D-02-0.365D-01-0.470D-02
 Coeff:      0.986D-01 0.179D+00-0.516D+00-0.645D+00 0.802D+00 0.110D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.16D-04 DE=-1.23D-08 OVMax= 1.30D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.84D-07    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.23D-01
                    CP:  1.31D+00  1.68D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00  1.44D+00  1.79D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  1.95D+00
 E= -2747.58884415821     Delta-E=       -0.000000005432 Rises=F Damp=F
 DIIS: error= 4.95D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58884415821     IErMin=19 ErrMin= 4.95D-07
 ErrMax= 4.95D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-10 BMatP= 1.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05-0.156D-06 0.101D-03-0.151D-04 0.300D-03 0.183D-04
 Coeff-Com: -0.600D-02-0.138D-01 0.191D-01 0.330D-01-0.186D-01-0.570D-01
 Coeff-Com: -0.191D-01 0.198D+00 0.216D+00-0.273D+00-0.474D+00 0.103D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.102D-05-0.156D-06 0.101D-03-0.151D-04 0.300D-03 0.183D-04
 Coeff:     -0.600D-02-0.138D-01 0.191D-01 0.330D-01-0.186D-01-0.570D-01
 Coeff:     -0.191D-01 0.198D+00 0.216D+00-0.273D+00-0.474D+00 0.103D+00
 Coeff:      0.129D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.34D-07 MaxDP=1.71D-04 DE=-5.43D-09 OVMax= 6.19D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  8.82D-01  6.70D-02  1.11D+00  1.04D+00  7.23D-01
                    CP:  1.31D+00  1.69D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.77D+00  1.42D+00  1.73D+00  2.74D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00  1.70D+00
 E= -2747.58884415930     Delta-E=       -0.000000001100 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58884415930     IErMin=20 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.66D-11 BMatP= 2.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-06-0.612D-07 0.471D-05-0.398D-04 0.895D-06 0.474D-03
 Coeff-Com:  0.514D-03-0.193D-02-0.274D-02-0.453D-03 0.856D-02 0.374D-03
 Coeff-Com: -0.235D-01-0.451D-01 0.134D+00 0.154D+00-0.214D+00-0.265D+00
 Coeff-Com:  0.702D-01 0.118D+01
 Coeff:     -0.612D-06-0.612D-07 0.471D-05-0.398D-04 0.895D-06 0.474D-03
 Coeff:      0.514D-03-0.193D-02-0.274D-02-0.453D-03 0.856D-02 0.374D-03
 Coeff:     -0.235D-01-0.451D-01 0.134D+00 0.154D+00-0.214D+00-0.265D+00
 Coeff:      0.702D-01 0.118D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.76D-07 MaxDP=4.08D-05 DE=-1.10D-09 OVMax= 1.75D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58884415942     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 8.49D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58884415942     IErMin=20 ErrMin= 8.49D-08
 ErrMax= 8.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D-11 BMatP= 6.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-07-0.277D-04 0.396D-05-0.566D-04 0.111D-03 0.159D-02
 Coeff-Com:  0.296D-02-0.525D-02-0.813D-02 0.612D-02 0.144D-01 0.167D-04
 Coeff-Com: -0.618D-01-0.310D-01 0.108D+00 0.853D-01-0.805D-01-0.354D+00
 Coeff-Com:  0.213D+00 0.111D+01
 Coeff:      0.854D-07-0.277D-04 0.396D-05-0.566D-04 0.111D-03 0.159D-02
 Coeff:      0.296D-02-0.525D-02-0.813D-02 0.612D-02 0.144D-01 0.167D-04
 Coeff:     -0.618D-01-0.310D-01 0.108D+00 0.853D-01-0.805D-01-0.354D+00
 Coeff:      0.213D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.82D-05 DE=-1.11D-10 OVMax= 6.41D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00
 E= -2747.58884415957     Delta-E=       -0.000000000151 Rises=F Damp=F
 DIIS: error= 5.34D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58884415957     IErMin=20 ErrMin= 5.34D-08
 ErrMax= 5.34D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.71D-12 BMatP= 1.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.683D-05 0.946D-05-0.289D-05-0.411D-04 0.219D-03 0.834D-03
 Coeff-Com: -0.589D-03-0.144D-02-0.204D-03 0.272D-02 0.388D-02-0.411D-02
 Coeff-Com: -0.331D-01-0.490D-02 0.618D-01 0.332D-01-0.104D+00-0.186D+00
 Coeff-Com:  0.289D+00 0.943D+00
 Coeff:     -0.683D-05 0.946D-05-0.289D-05-0.411D-04 0.219D-03 0.834D-03
 Coeff:     -0.589D-03-0.144D-02-0.204D-03 0.272D-02 0.388D-02-0.411D-02
 Coeff:     -0.331D-01-0.490D-02 0.618D-01 0.332D-01-0.104D+00-0.186D+00
 Coeff:      0.289D+00 0.943D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=2.09D-05 DE=-1.51D-10 OVMax= 1.76D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.97D-08    CP:  1.00D+00  1.45D+00
 E= -2747.58884415952     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 4.14D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58884415957     IErMin=20 ErrMin= 4.14D-08
 ErrMax= 4.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-12 BMatP= 4.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05-0.162D-05-0.360D-04-0.587D-04 0.728D-04 0.269D-03
 Coeff-Com:  0.118D-03-0.585D-03-0.330D-03 0.160D-02 0.653D-02-0.835D-02
 Coeff-Com: -0.185D-01 0.861D-02 0.268D-01 0.316D-01-0.104D+00-0.157D+00
 Coeff-Com:  0.280D+00 0.933D+00
 Coeff:      0.116D-05-0.162D-05-0.360D-04-0.587D-04 0.728D-04 0.269D-03
 Coeff:      0.118D-03-0.585D-03-0.330D-03 0.160D-02 0.653D-02-0.835D-02
 Coeff:     -0.185D-01 0.861D-02 0.268D-01 0.316D-01-0.104D+00-0.157D+00
 Coeff:      0.280D+00 0.933D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=6.52D-06 DE= 4.18D-11 OVMax= 1.18D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.66D-08    CP:  1.00D+00  1.67D+00  1.20D+00
 E= -2747.58884415952     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 3.49D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58884415957     IErMin=20 ErrMin= 3.49D-08
 ErrMax= 3.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.90D-13 BMatP= 1.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-05-0.457D-05 0.140D-04 0.787D-05-0.846D-04-0.144D-03
 Coeff-Com:  0.313D-03 0.106D-03-0.700D-03-0.885D-03 0.576D-02 0.342D-02
 Coeff-Com: -0.118D-01-0.791D-02 0.209D-01 0.457D-01-0.793D-01-0.245D+00
 Coeff-Com:  0.104D+00 0.117D+01
 Coeff:     -0.191D-05-0.457D-05 0.140D-04 0.787D-05-0.846D-04-0.144D-03
 Coeff:      0.313D-03 0.106D-03-0.700D-03-0.885D-03 0.576D-02 0.342D-02
 Coeff:     -0.118D-01-0.791D-02 0.209D-01 0.457D-01-0.793D-01-0.245D+00
 Coeff:      0.104D+00 0.117D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=3.76D-06 DE= 4.55D-12 OVMax= 1.00D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.21D-09    CP:  1.00D+00  1.79D+00  1.42D+00  1.79D+00
 E= -2747.58884415948     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 2.92D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58884415957     IErMin=20 ErrMin= 2.92D-08
 ErrMax= 2.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-13 BMatP= 8.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04 0.407D-04 0.219D-04-0.175D-03-0.145D-03 0.341D-03
 Coeff-Com:  0.271D-03-0.102D-02-0.393D-02 0.441D-02 0.120D-01-0.497D-02
 Coeff-Com: -0.161D-01-0.210D-01 0.636D-01 0.971D-01-0.168D+00-0.559D+00
 Coeff-Com: -0.158D-01 0.161D+01
 Coeff:      0.120D-04 0.407D-04 0.219D-04-0.175D-03-0.145D-03 0.341D-03
 Coeff:      0.271D-03-0.102D-02-0.393D-02 0.441D-02 0.120D-01-0.497D-02
 Coeff:     -0.161D-01-0.210D-01 0.636D-01 0.971D-01-0.168D+00-0.559D+00
 Coeff:     -0.158D-01 0.161D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.44D-08 MaxDP=1.23D-05 DE= 4.09D-11 OVMax= 1.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  1.00D+00  1.94D+00  2.13D+00  2.44D+00  2.62D+00
 E= -2747.58884415949     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58884415957     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.12D-13 BMatP= 5.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.713D-05 0.307D-04 0.570D-04 0.692D-04-0.282D-03 0.666D-05
 Coeff-Com:  0.626D-03 0.119D-02-0.586D-02-0.335D-02 0.993D-02 0.844D-02
 Coeff-Com: -0.147D-01-0.435D-01 0.511D-01 0.216D+00-0.843D-02-0.926D+00
 Coeff-Com: -0.240D+00 0.196D+01
 Coeff:     -0.713D-05 0.307D-04 0.570D-04 0.692D-04-0.282D-03 0.666D-05
 Coeff:      0.626D-03 0.119D-02-0.586D-02-0.335D-02 0.993D-02 0.844D-02
 Coeff:     -0.147D-01-0.435D-01 0.511D-01 0.216D+00-0.843D-02-0.926D+00
 Coeff:     -0.240D+00 0.196D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.56D-08 MaxDP=1.35D-05 DE=-6.37D-12 OVMax= 1.80D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.88D-08    CP:  1.00D+00  2.16D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00
 E= -2747.58884415957     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 1.04D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58884415957     IErMin=20 ErrMin= 1.04D-08
 ErrMax= 1.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-13 BMatP= 3.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-05 0.436D-04 0.453D-04-0.190D-03-0.218D-04 0.627D-03
 Coeff-Com:  0.193D-02-0.458D-02-0.619D-02 0.645D-02 0.110D-01 0.335D-02
 Coeff-Com: -0.507D-01-0.232D-01 0.182D+00 0.278D+00-0.412D+00-0.959D+00
 Coeff-Com:  0.901D+00 0.107D+01
 Coeff:      0.299D-05 0.436D-04 0.453D-04-0.190D-03-0.218D-04 0.627D-03
 Coeff:      0.193D-02-0.458D-02-0.619D-02 0.645D-02 0.110D-01 0.335D-02
 Coeff:     -0.507D-01-0.232D-01 0.182D+00 0.278D+00-0.412D+00-0.959D+00
 Coeff:      0.901D+00 0.107D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.00D-08 MaxDP=8.36D-06 DE=-8.64D-11 OVMax= 1.15D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.88D+00
 E= -2747.58884415953     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 3.24D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58884415957     IErMin=20 ErrMin= 3.24D-09
 ErrMax= 3.24D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.13D-14 BMatP= 1.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D-05-0.250D-04 0.445D-05 0.229D-04 0.584D-04 0.524D-04
 Coeff-Com:  0.476D-03-0.375D-03-0.127D-02-0.773D-04 0.468D-02 0.162D-02
 Coeff-Com: -0.170D-01-0.251D-01 0.523D-01 0.182D+00-0.105D+00-0.407D+00
 Coeff-Com:  0.205D+00 0.111D+01
 Coeff:      0.981D-05-0.250D-04 0.445D-05 0.229D-04 0.584D-04 0.524D-04
 Coeff:      0.476D-03-0.375D-03-0.127D-02-0.773D-04 0.468D-02 0.162D-02
 Coeff:     -0.170D-01-0.251D-01 0.523D-01 0.182D+00-0.105D+00-0.407D+00
 Coeff:      0.205D+00 0.111D+01
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=3.69D-06 DE= 4.09D-11 OVMax= 4.25D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.93D-09    CP:  1.00D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.18D+00  1.51D+00
 E= -2747.58884415951     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.11D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58884415957     IErMin=20 ErrMin= 1.11D-09
 ErrMax= 1.11D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-15 BMatP= 2.13D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-04 0.371D-04 0.224D-04-0.115D-03-0.438D-03 0.105D-02
 Coeff-Com:  0.123D-02-0.157D-02-0.233D-02 0.601D-03 0.102D-01-0.732D-03
 Coeff-Com: -0.430D-01-0.328D-01 0.146D+00 0.135D+00-0.324D+00-0.107D+00
 Coeff-Com:  0.398D+00 0.820D+00
 Coeff:     -0.236D-04 0.371D-04 0.224D-04-0.115D-03-0.438D-03 0.105D-02
 Coeff:      0.123D-02-0.157D-02-0.233D-02 0.601D-03 0.102D-01-0.732D-03
 Coeff:     -0.430D-01-0.328D-01 0.146D+00 0.135D+00-0.324D+00-0.107D+00
 Coeff:      0.398D+00 0.820D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.84D-09 MaxDP=7.85D-07 DE= 2.09D-11 OVMax= 9.16D-08

 Error on total polarization charges =  0.01439
 SCF Done:  E(UBHandHLYP) =  -2747.58884416     A.U. after   29 cycles
            NFock= 29  Conv=0.58D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739169334764D+03 PE=-9.634960175046D+03 EE= 2.584346740964D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:01:52 2021, MaxMem=  4294967296 cpu:      4047.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16106332D+03


 **** Warning!!: The largest beta MO coefficient is  0.14498611D+03

 Leave Link  801 at Mon Jul 26 20:01:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:01:52 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:01:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:06:16 2021, MaxMem=  4294967296 cpu:      4180.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.62D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.56D-03 8.03D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-05 6.38D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.89D-07 5.17D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-09 4.26D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.46D-11 3.78D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-13 2.93D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-15 3.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:24:01 2021, MaxMem=  4294967296 cpu:     17015.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Mon Jul 26 20:24:09 2021, MaxMem=  4294967296 cpu:       133.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:24:09 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:27:43 2021, MaxMem=  4294967296 cpu:      3411.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.61555287D+00-2.41975409D+00-5.80442640D-01
 Polarizability= 1.81579699D+02 1.44644316D+00 1.50633572D+02
                -5.98093146D+00 2.09793447D+00 1.36140828D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000354839    0.000680052   -0.000254009
      2        6          -0.000083041   -0.000091873   -0.000736488
      3        6           0.000777623   -0.000921825   -0.000114813
      4        1           0.000292598   -0.000288924    0.000504323
      5        1          -0.000185874   -0.000039657   -0.000272577
      6        1           0.000069841   -0.000034188   -0.000321457
      7        7           0.000317498    0.000473675   -0.000169908
      8        1          -0.000717146   -0.000432603    0.000330545
      9        1          -0.000546366    0.000364385    0.000192403
     10        1           0.000226769    0.000283337   -0.000625784
     11        8           0.000257412    0.000086781   -0.000062733
     12        1          -0.000759828    0.000788046    0.000738323
     13        8          -0.000505938   -0.000778743    0.000401984
     14        1          -0.000224771    0.000200000    0.000675125
     15        6           0.000100200   -0.000056224    0.000054415
     16        8           0.000082187   -0.000153097   -0.000496320
     17        1          -0.000263071    0.000173309    0.000221383
     18        1          -0.000111359   -0.000191238   -0.000033264
     19        1          -0.000165470   -0.000213757   -0.000217636
     20        6          -0.000406888    0.000040223    0.000235477
     21        1           0.000392198    0.000171207   -0.000382315
     22        7          -0.000111284   -0.000193069    0.000255109
     23        6          -0.000017413    0.000585091    0.000310542
     24        1           0.000255368   -0.000182411   -0.000522458
     25        8           0.000247181    0.000071836    0.000187687
     26        1           0.000471493   -0.000162288   -0.000180645
     27       29           0.000376789   -0.000233523    0.000210170
     28       17          -0.000123547    0.000055478    0.000072922
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000921825 RMS     0.000371694
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 20:27:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002412313 RMS     0.000484467
 Search for a local minimum.
 Step number  10 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48447D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.25D-03 DEPred=-3.31D-03 R= 6.80D-01
 TightC=F SS=  1.41D+00  RLast= 7.88D-01 DXNew= 5.0454D+00 2.3631D+00
 Trust test= 6.80D-01 RLast= 7.88D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00094   0.00208   0.00262   0.00330   0.00389
     Eigenvalues ---    0.00428   0.00534   0.01031   0.01275   0.01344
     Eigenvalues ---    0.01414   0.02567   0.02806   0.02879   0.03270
     Eigenvalues ---    0.03484   0.03668   0.04027   0.04040   0.04253
     Eigenvalues ---    0.04593   0.04670   0.04785   0.04861   0.05484
     Eigenvalues ---    0.05588   0.05727   0.06037   0.06140   0.06839
     Eigenvalues ---    0.06896   0.07251   0.08072   0.08785   0.09087
     Eigenvalues ---    0.09499   0.09849   0.10426   0.11172   0.11820
     Eigenvalues ---    0.13103   0.13187   0.14348   0.15489   0.15740
     Eigenvalues ---    0.16814   0.17091   0.17476   0.18191   0.20351
     Eigenvalues ---    0.24202   0.24793   0.25495   0.25717   0.29952
     Eigenvalues ---    0.31138   0.32184   0.34018   0.34343   0.35960
     Eigenvalues ---    0.36021   0.36229   0.36307   0.36352   0.36451
     Eigenvalues ---    0.36901   0.36911   0.46888   0.47093   0.47761
     Eigenvalues ---    0.48000   0.49170   0.51186   0.56165   0.56513
     Eigenvalues ---    0.74114   0.82576   0.90611
 RFO step:  Lambda=-1.18576784D-03 EMin= 9.37723758D-04
 Quintic linear search produced a step of  0.07433.
 Iteration  1 RMS(Cart)=  0.12699998 RMS(Int)=  0.00579919
 Iteration  2 RMS(Cart)=  0.00906308 RMS(Int)=  0.00052293
 Iteration  3 RMS(Cart)=  0.00002864 RMS(Int)=  0.00052251
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00052251
 ITry= 1 IFail=0 DXMaxC= 4.87D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87379  -0.00165   0.00006  -0.00948  -0.00981   2.86398
    R2        2.45849  -0.00065   0.00006   0.00259   0.00265   2.46114
    R3        2.30581  -0.00002   0.00005  -0.00202  -0.00170   2.30411
    R4        2.87356  -0.00045   0.00064   0.00262   0.00344   2.87701
    R5        2.77812  -0.00016   0.00010  -0.00310  -0.00362   2.77450
    R6        2.05948  -0.00026  -0.00038  -0.00225  -0.00225   2.05723
    R7        2.04909  -0.00011  -0.00009  -0.00029  -0.00037   2.04871
    R8        2.05254  -0.00019   0.00000  -0.00221  -0.00221   2.05034
    R9        2.05226   0.00016   0.00007  -0.00044  -0.00036   2.05190
   R10        4.05045  -0.00015  -0.00033   0.01087   0.01021   4.06066
   R11        1.91410  -0.00007  -0.00001   0.00033   0.00033   1.91442
   R12        1.90822   0.00005   0.00000  -0.00075  -0.00076   1.90747
   R13        3.82559  -0.00012   0.00083  -0.00829  -0.00756   3.81803
   R14        1.81242   0.00092  -0.00013   0.00189   0.00176   1.81418
   R15        3.90266   0.00089  -0.00280   0.01229   0.01016   3.91282
   R16        2.05194   0.00022  -0.00030   0.00075   0.00045   2.05239
   R17        2.04955  -0.00008   0.00005  -0.00083  -0.00079   2.04876
   R18        2.05138   0.00028  -0.00013   0.00090   0.00077   2.05216
   R19        2.87832  -0.00037   0.00058  -0.00025   0.00034   2.87866
   R20        2.28923  -0.00019   0.00000  -0.00021  -0.00021   2.28903
   R21        1.90877  -0.00010  -0.00001   0.00001   0.00000   1.90878
   R22        2.87565  -0.00048   0.00007  -0.00049  -0.00042   2.87523
   R23        2.47880   0.00014  -0.00001  -0.00015  -0.00016   2.47863
   R24        1.91349  -0.00003  -0.00007   0.00020   0.00013   1.91362
   R25        2.77765   0.00020  -0.00002   0.00189   0.00186   2.77951
   R26        3.81759   0.00013   0.00041  -0.00273  -0.00232   3.81526
   R27        2.05735  -0.00006  -0.00012  -0.00054  -0.00066   2.05669
   R28        1.81130   0.00039  -0.00009   0.00078   0.00070   1.81200
   R29        4.30903   0.00003  -0.00059   0.00372   0.00313   4.31215
    A1        2.11622  -0.00241  -0.00056  -0.02563  -0.02507   2.09115
    A2        2.09461   0.00061   0.00110   0.01948   0.01834   2.11295
    A3        2.07111   0.00181  -0.00057   0.00638   0.00692   2.07803
    A4        2.03071  -0.00127  -0.00093  -0.02686  -0.02661   2.00410
    A5        1.84962   0.00035   0.00157   0.01562   0.01460   1.86422
    A6        1.81348  -0.00007   0.00031   0.00891   0.00941   1.82288
    A7        1.98533   0.00057   0.00006  -0.01004  -0.00890   1.97643
    A8        1.86318   0.00014  -0.00051   0.00920   0.00892   1.87209
    A9        1.89898  -0.00005  -0.00007   0.00079   0.00057   1.89956
   A10        1.94725   0.00011  -0.00061  -0.00632  -0.00639   1.94086
   A11        1.95436  -0.00016   0.00028   0.00741   0.00746   1.96182
   A12        1.89928  -0.00011   0.00033  -0.00020  -0.00001   1.89927
   A13        1.85853   0.00032   0.00015   0.00475   0.00490   1.86343
   A14        1.62863   0.00044   0.00294   0.02415   0.02718   1.65582
   A15        1.90263  -0.00010  -0.00003  -0.00604  -0.00617   1.89646
   A16        2.44784   0.00000  -0.00033  -0.01005  -0.01105   2.43679
   A17        1.65753  -0.00038  -0.00271  -0.00737  -0.00989   1.64765
   A18        1.92656  -0.00027   0.00044  -0.00565  -0.00454   1.92201
   A19        1.92731   0.00014  -0.00045  -0.00112  -0.00071   1.92660
   A20        1.93159  -0.00005   0.00053   0.02798   0.02571   1.95730
   A21        1.85656   0.00005  -0.00008  -0.00060  -0.00111   1.85545
   A22        1.87440  -0.00007  -0.00138  -0.01957  -0.02020   1.85420
   A23        1.94536   0.00019   0.00090  -0.00294  -0.00120   1.94416
   A24        1.99479  -0.00171   0.00045  -0.01766  -0.01720   1.97759
   A25        1.99751  -0.00061   0.00061  -0.00317  -0.00451   1.99301
   A26        1.85851   0.00042   0.00057   0.00253   0.00310   1.86161
   A27        1.89944   0.00039  -0.00208   0.00381   0.00172   1.90116
   A28        1.95855  -0.00096   0.00204  -0.00985  -0.00781   1.95073
   A29        1.89632  -0.00014  -0.00027   0.00006  -0.00021   1.89611
   A30        1.90110   0.00025  -0.00025   0.00461   0.00436   1.90547
   A31        1.94694   0.00007  -0.00002  -0.00077  -0.00080   1.94613
   A32        2.12412   0.00011  -0.00024   0.00234   0.00210   2.12622
   A33        2.07909   0.00091  -0.00034   0.00215   0.00180   2.08089
   A34        2.07914  -0.00101   0.00056  -0.00430  -0.00374   2.07540
   A35        1.85859  -0.00008  -0.00010  -0.00096  -0.00103   1.85756
   A36        1.90613   0.00036  -0.00106   0.00164   0.00054   1.90667
   A37        1.94514  -0.00028   0.00029  -0.00998  -0.00969   1.93546
   A38        1.92276  -0.00031   0.00069  -0.00061   0.00007   1.92283
   A39        1.87181   0.00035  -0.00099   0.01376   0.01277   1.88457
   A40        1.95668  -0.00005   0.00114  -0.00354  -0.00243   1.95425
   A41        2.00651  -0.00084   0.00077  -0.01331  -0.01254   1.99397
   A42        1.96929   0.00057  -0.00192   0.00452   0.00260   1.97188
   A43        1.91457  -0.00015   0.00058  -0.00240  -0.00184   1.91274
   A44        1.87450   0.00004   0.00091   0.00284   0.00374   1.87824
   A45        1.82766   0.00038   0.00031   0.00558   0.00586   1.83352
   A46        1.86072   0.00004  -0.00056   0.00405   0.00347   1.86419
   A47        1.98779  -0.00054   0.00027  -0.00286  -0.00260   1.98519
   A48        1.38280  -0.00006   0.00062   0.00415   0.00434   1.38714
   A49        1.69427  -0.00014   0.00205  -0.00529  -0.00175   1.69251
   A50        1.56863   0.00057  -0.00261   0.02365   0.02150   1.59013
   A51        2.73138  -0.00002  -0.00455  -0.03684  -0.04173   2.68965
   A52        1.66470  -0.00030   0.00179  -0.00339  -0.00105   1.66366
   A53        2.95143   0.00052  -0.00199   0.02779   0.02584   2.97727
   A54        3.25041   0.00009   0.00547   0.04099   0.04611   3.29652
    D1        0.56320  -0.00014   0.01101   0.13653   0.14744   0.71064
    D2        2.78921  -0.00002   0.01173   0.11635   0.12822   2.91743
    D3       -1.53368   0.00024   0.01188   0.13624   0.14800  -1.38568
    D4       -2.63277   0.00012   0.01041   0.14157   0.15190  -2.48086
    D5       -0.40676   0.00025   0.01113   0.12139   0.13268  -0.27408
    D6        1.55354   0.00051   0.01128   0.14128   0.15246   1.70600
    D7       -0.06630   0.00009   0.00160   0.02585   0.02740  -0.03890
    D8        3.12896  -0.00014   0.00215   0.02046   0.02265  -3.13158
    D9        0.03499  -0.00005  -0.00972  -0.06670  -0.07663  -0.04164
   D10        3.12361   0.00008  -0.01031  -0.06280  -0.07320   3.05041
   D11       -3.09855  -0.00039  -0.00735  -0.05384  -0.06166   3.12297
   D12        1.08901  -0.00028  -0.00734  -0.05018  -0.05807   1.03094
   D13       -1.04900  -0.00012  -0.00705  -0.04309  -0.05077  -1.09977
   D14        1.02725  -0.00031  -0.00882  -0.04388  -0.05206   0.97518
   D15       -1.06837  -0.00020  -0.00880  -0.04022  -0.04847  -1.11684
   D16        3.07681  -0.00004  -0.00851  -0.03314  -0.04117   3.03563
   D17       -1.50258  -0.00006  -0.00605  -0.09940  -0.10547  -1.60805
   D18        2.73262  -0.00005  -0.00595  -0.09452  -0.10091   2.63170
   D19        0.57009  -0.00036  -0.00715  -0.10962  -0.11733   0.45276
   D20        0.75027  -0.00103  -0.00598  -0.12944  -0.13511   0.61516
   D21       -1.29771  -0.00102  -0.00588  -0.12456  -0.13056  -1.42827
   D22        2.82295  -0.00132  -0.00708  -0.13965  -0.14698   2.67597
   D23        2.85521  -0.00020  -0.00685  -0.11993  -0.12639   2.72883
   D24        0.80723  -0.00018  -0.00675  -0.11504  -0.12183   0.68540
   D25       -1.35530  -0.00049  -0.00795  -0.13014  -0.13825  -1.49355
   D26       -0.45850   0.00040   0.00240   0.06708   0.07003  -0.38847
   D27        2.27288   0.00042  -0.00297   0.02978   0.02713   2.30000
   D28        1.64553   0.00000   0.00239   0.06441   0.06664   1.71217
   D29       -1.90628   0.00002  -0.00297   0.02711   0.02374  -1.88254
   D30       -2.61063   0.00012   0.00198   0.05051   0.05294  -2.55769
   D31        0.12074   0.00014  -0.00338   0.01321   0.01004   0.13078
   D32        0.24262  -0.00014   0.00405  -0.00305   0.00056   0.24317
   D33       -3.00779  -0.00023  -0.00142  -0.04404  -0.04555  -3.05335
   D34       -1.20477   0.00034  -0.00641  -0.01681  -0.02283  -1.22761
   D35       -1.15043   0.00013  -0.00419   0.00790   0.00369  -1.14674
   D36        2.97489   0.00028  -0.00447   0.01106   0.00659   2.98148
   D37        0.90322  -0.00004  -0.00291   0.00471   0.00181   0.90503
   D38        3.07937   0.00002  -0.00594   0.00774   0.00179   3.08116
   D39        0.92150   0.00018  -0.00621   0.01090   0.00469   0.92619
   D40       -1.15016  -0.00014  -0.00466   0.00454  -0.00010  -1.15025
   D41        0.98624  -0.00001  -0.00543   0.00513  -0.00031   0.98594
   D42       -1.17163   0.00015  -0.00570   0.00830   0.00259  -1.16903
   D43        3.03990  -0.00017  -0.00415   0.00194  -0.00219   3.03771
   D44       -2.52275  -0.00011   0.01094   0.01045   0.02137  -2.50138
   D45       -0.31537   0.00006   0.00969   0.00897   0.01865  -0.29672
   D46        1.65832   0.00030   0.00958   0.01725   0.02685   1.68516
   D47        0.66315  -0.00037   0.01148   0.00547   0.01694   0.68010
   D48        2.87053  -0.00020   0.01023   0.00400   0.01422   2.88475
   D49       -1.43897   0.00003   0.01012   0.01228   0.02242  -1.41655
   D50        3.13966  -0.00041   0.00891  -0.02468  -0.01577   3.12389
   D51       -0.04508  -0.00017   0.00839  -0.01983  -0.01145  -0.05653
   D52       -1.25743  -0.00037  -0.00427  -0.04041  -0.04469  -1.30212
   D53        2.79657   0.00028  -0.00460  -0.02852  -0.03312   2.76345
   D54        0.84533  -0.00018  -0.00511  -0.03800  -0.04310   0.80223
   D55        0.77811  -0.00043  -0.00461  -0.04096  -0.04558   0.73253
   D56       -1.45107   0.00022  -0.00494  -0.02907  -0.03401  -1.48509
   D57        2.88087  -0.00024  -0.00545  -0.03855  -0.04400   2.83688
   D58        2.86112  -0.00023  -0.00467  -0.02633  -0.03102   2.83011
   D59        0.63194   0.00042  -0.00500  -0.01445  -0.01944   0.61249
   D60       -1.31930  -0.00005  -0.00551  -0.02393  -0.02943  -1.34873
   D61        1.90828   0.00021  -0.00798   0.01222   0.00425   1.91253
   D62       -0.83288   0.00016  -0.00302   0.04522   0.04215  -0.79074
   D63       -0.11954   0.00025  -0.00743   0.01064   0.00326  -0.11628
   D64       -2.86070   0.00020  -0.00247   0.04364   0.04116  -2.81955
   D65       -2.23221   0.00043  -0.00832   0.00444  -0.00383  -2.23604
   D66        1.30982   0.00038  -0.00336   0.03745   0.03406   1.34388
         Item               Value     Threshold  Converged?
 Maximum Force            0.002412     0.000450     NO 
 RMS     Force            0.000484     0.000300     NO 
 Maximum Displacement     0.487358     0.001800     NO 
 RMS     Displacement     0.128938     0.001200     NO 
 Predicted change in Energy=-8.361951D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:27:43 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.300689   -0.733132   -1.017223
      2          6           0       -2.945408    0.301367   -0.116637
      3          6           0       -4.086069   -0.222880    0.744699
      4          1           0       -4.461157    0.587270    1.359769
      5          1           0       -3.751763   -1.027426    1.391345
      6          1           0       -4.922813   -0.578972    0.151351
      7          7           0       -1.865186    0.916757    0.664407
      8          1           0       -3.322061    1.059906   -0.800659
      9          1           0       -1.745625    0.424760    1.541877
     10          1           0       -2.102035    1.868500    0.903056
     11          8           0       -3.043551   -1.604414   -1.637882
     12          1           0       -3.977269   -1.524570   -1.429474
     13          8           0       -1.097355   -0.733742   -1.213793
     14          1           0        4.762105   -0.665176   -0.076022
     15          6           0        3.906208   -0.695732   -0.743907
     16          8           0        0.943125   -0.399926    1.299271
     17          1           0        1.917579    0.942868   -1.875002
     18          1           0        4.230398   -0.265084   -1.684569
     19          1           0        3.628788   -1.731812   -0.913826
     20          6           0        2.134045   -0.442182    1.082079
     21          1           0        1.483315   -0.603010   -1.660496
     22          7           0        1.644184    0.269926   -1.173100
     23          6           0        2.735980    0.113712   -0.199966
     24          1           0        3.857149   -0.949637    1.734771
     25          8           0        2.934119   -0.940280    1.994311
     26          1           0        3.073765    1.115734    0.057648
     27         29           0       -0.085379    0.816547   -0.286548
     28         17           0        0.504780    3.002228   -0.000982
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515555   0.000000
     3  C    2.559748   1.522446   0.000000
     4  H    3.472920   2.135184   1.084133   0.000000
     5  H    2.827265   2.165620   1.084991   1.763939   0.000000
     6  H    2.874867   2.181042   1.085819   1.741701   1.763535
     7  N    2.395763   1.468201   2.497507   2.707610   2.804899
     8  H    2.074871   1.088640   2.148809   2.487644   3.057202
     9  H    2.863181   2.050701   2.555897   2.726479   2.481148
    10  H    3.239665   2.051087   2.887099   2.723159   3.368445
    11  O    1.302380   2.440455   2.944856   3.974795   3.163969
    12  H    1.899275   2.474333   2.536388   3.531840   2.873156
    13  O    1.219284   2.385477   3.609582   4.436604   3.730801
    14  H    7.125555   7.767986   8.897156   9.417997   8.646984
    15  C    6.213025   6.952145   8.143466   8.722634   7.957000
    16  O    3.999938   4.197296   5.062775   5.494040   4.737531
    17  H    4.619366   5.210759   6.653239   7.160898   6.833192
    18  H    6.581757   7.366917   8.664107   9.248656   8.588208
    19  H    6.013880   6.927436   8.034090   8.717487   7.764181
    20  C    4.915139   5.271682   6.233116   6.680836   5.922912
    21  H    3.840497   4.776503   6.078446   6.773146   6.074529
    22  N    4.073383   4.709719   6.062723   6.617501   6.113570
    23  C    5.172339   5.685097   6.895363   7.379418   6.776819
    24  H    6.748282   7.160133   8.037607   8.467403   7.617055
    25  O    6.042803   6.369194   7.166536   7.578005   6.713582
    26  H    5.784324   6.076513   7.316225   7.664844   7.277342
    27  Cu   2.800534   2.911022   4.260212   4.680851   4.433727
    28  Cl   4.780828   4.383130   5.659793   5.687196   6.024521
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442312   0.000000
     8  H    2.480857   2.071085   0.000000
     9  H    3.610480   1.013069   2.894138   0.000000
    10  H    3.809458   1.009388   2.246093   1.618488   0.000000
    11  O    2.790074   3.611840   2.806620   3.989114   4.404992
    12  H    2.070559   3.847767   2.739384   4.196314   4.524392
    13  O    4.064689   2.615597   2.887416   3.058774   3.501727
    14  H    9.687969   6.853593   8.297876   6.793829   7.382040
    15  C    8.875062   6.155686   7.438640   6.198672   6.736969
    16  O    5.979883   3.165962   4.973191   2.822825   3.817819
    17  H    7.294728   4.556160   5.349928   5.036126   4.973097
    18  H    9.340792   6.638568   7.718584   6.826324   7.165730
    19  H    8.694453   6.299959   7.491381   6.290119   7.007541
    20  C    7.119284   4.244410   5.964064   4.001855   4.828630
    21  H    6.657465   4.350555   5.157155   4.662356   5.053206
    22  N    6.752795   4.013789   5.042457   4.345789   4.571653
    23  C    7.698073   4.750026   6.160842   4.818252   5.263299
    24  H    8.929296   6.113446   7.874498   5.772110   6.644209
    25  O    8.078269   5.315126   7.138095   4.895717   5.868810
    26  H    8.174721   4.980059   6.453402   5.089882   5.298138
    27  Cu   5.053711   2.020414   3.286281   2.500611   2.566839
    28  Cl   6.504380   3.226247   4.365410   3.753409   2.982970
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960020   0.000000
    13  O    2.173845   2.994300   0.000000
    14  H    8.015600   8.885215   5.969296   0.000000
    15  C    7.065695   7.956519   5.025722   1.086077   0.000000
    16  O    5.096199   5.737696   3.254302   4.067726   3.611363
    17  H    5.581906   6.405933   3.512555   3.730076   2.814078
    18  H    7.396372   8.307658   5.369006   1.740750   1.084159
    19  H    6.712719   7.626332   4.839685   1.767495   1.085954
    20  C    5.962925   6.695343   3.974667   2.880559   2.557161
    21  H    4.636360   5.542619   2.622307   3.642099   2.592131
    22  N    5.069914   5.906495   2.919767   3.435029   2.496689
    23  C    6.198592   7.018787   4.054686   2.174215   1.523321
    24  H    7.708643   8.468831   5.769553   2.044220   2.492131
    25  O    7.026126   7.735050   5.156295   2.775516   2.915922
    26  H    6.906199   7.674622   4.736598   2.457641   2.148689
    27  Cu   4.054373   4.683366   2.070574   5.073256   4.292894
    28  Cl   6.040798   6.528496   4.242077   5.619635   5.079032
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.581713   0.000000
    18  H    4.441582   2.616209   0.000000
    19  H    3.726192   3.317531   1.762745   0.000000
    20  C    1.211300   3.272545   3.475687   2.807319   0.000000
    21  H    3.015505   1.619980   2.767894   2.536683   2.823301
    22  N    2.655711   1.010081   2.690045   2.830694   2.415138
    23  C    2.392878   2.040350   2.140285   2.170867   1.521506
    24  H    2.997228   4.513753   3.507109   2.771103   1.911179
    25  O    2.176953   4.421673   3.958584   3.092952   1.311636
    26  H    2.894561   2.258713   2.505949   3.059466   2.087974
    27  Cu   2.247766   2.559489   4.663724   4.547818   2.895407
    28  Cl   3.668441   3.122325   5.233548   5.744897   3.961248
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012645   0.000000
    23  C    2.053292   1.470854   0.000000
    24  H    4.157292   3.852306   2.476073   0.000000
    25  O    3.946669   3.627813   2.442337   0.958870   0.000000
    26  H    2.904415   2.067325   1.088352   2.773480   2.827961
    27  Cu   2.522632   2.018949   2.908872   4.769556   4.172066
    28  Cl   4.087696   3.183956   3.655321   5.465204   5.042446
                   26         27         28
    26  H    0.000000
    27  Cu   3.191892   0.000000
    28  Cl   3.187786   2.281893   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.40D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.402520   -1.021060   -0.590943
      2          6           0       -2.917433    0.143949    0.230352
      3          6           0       -3.988162   -0.217030    1.250683
      4          1           0       -4.271044    0.678177    1.792833
      5          1           0       -3.623306   -0.954164    1.958299
      6          1           0       -4.891315   -0.599746    0.785014
      7          7           0       -1.744151    0.794203    0.827172
      8          1           0       -3.329764    0.833087   -0.504637
      9          1           0       -1.558715    0.405109    1.743975
     10          1           0       -1.920700    1.778113    0.967231
     11          8           0       -3.234369   -1.922536   -1.028620
     12          1           0       -4.139808   -1.772548   -0.746974
     13          8           0       -1.224795   -1.104334   -0.895377
     14          1           0        4.715770   -1.188981   -0.316565
     15          6           0        3.798613   -1.256833   -0.894305
     16          8           0        1.060841   -0.573946    1.359627
     17          1           0        1.772882    0.331007   -2.031940
     18          1           0        4.046082   -0.957951   -1.906644
     19          1           0        3.467167   -2.290867   -0.908915
     20          6           0        2.222650   -0.700367    1.041092
     21          1           0        1.303496   -1.154985   -1.589404
     22          7           0        1.543652   -0.239124   -1.230275
     23          6           0        2.717981   -0.331678   -0.349483
     24          1           0        3.980556   -1.210520    1.590744
     25          8           0        3.088049   -1.124855    1.930634
     26          1           0        3.116682    0.676073   -0.249550
     27         29           0       -0.069971    0.493801   -0.263220
     28         17           0        0.627065    2.666229   -0.304874
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7577082      0.3284302      0.2895940
 Leave Link  202 at Mon Jul 26 20:27:43 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8471096558 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2149
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.46D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     121
 GePol: Fraction of low-weight points (<1% of avg)   =       5.63%
 GePol: Cavity surface area                          =    291.676 Ang**2
 GePol: Cavity volume                                =    303.518 Ang**3
 Leave Link  301 at Mon Jul 26 20:27:43 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.90D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.63D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:27:43 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:27:43 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999686   -0.024717   -0.001145    0.003999 Ang=  -2.87 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05113853947    
 Leave Link  401 at Mon Jul 26 20:27:46 2021, MaxMem=  4294967296 cpu:        39.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13854603.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for    688.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.75D-15 for   1547    825.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2113.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.50D-07 for   1621   1526.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.77D-15 for    514.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.62D-15 for   1483    518.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    121.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.10D-16 for   2105    692.
 E= -2747.55944103225    
 DIIS: error= 7.19D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55944103225     IErMin= 1 ErrMin= 7.19D-03
 ErrMax= 7.19D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 1.78D-01
 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.19D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.474 Goal=   None    Shift=    0.000
 Gap=     0.473 Goal=   None    Shift=    0.000
 GapD=    0.473 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.59D-03 MaxDP=1.75D-01              OVMax= 3.78D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.57D-03    CP:  1.00D+00
 E= -2747.58827769147     Delta-E=       -0.028836659219 Rises=F Damp=F
 DIIS: error= 6.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58827769147     IErMin= 2 ErrMin= 6.33D-04
 ErrMax= 6.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 1.78D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03
 Coeff-Com: -0.459D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.456D-01 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.23D-04 MaxDP=6.23D-02 DE=-2.88D-02 OVMax= 1.04D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.83D-04    CP:  1.00D+00  1.08D+00
 E= -2747.58929719024     Delta-E=       -0.001019498778 Rises=F Damp=F
 DIIS: error= 3.46D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58929719024     IErMin= 3 ErrMin= 3.46D-04
 ErrMax= 3.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-04 BMatP= 2.14D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03
 Coeff-Com: -0.210D-01 0.309D+00 0.712D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.209D-01 0.308D+00 0.713D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.67D-04 MaxDP=3.34D-02 DE=-1.02D-03 OVMax= 5.19D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.01D-04    CP:  1.00D+00  1.09D+00  7.39D-01
 E= -2747.58939084383     Delta-E=       -0.000093653582 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58939084383     IErMin= 4 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-04 BMatP= 6.32D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03
 Coeff-Com: -0.148D-03-0.978D-01 0.407D+00 0.691D+00
 Coeff-En:   0.000D+00 0.000D+00 0.185D+00 0.815D+00
 Coeff:     -0.148D-03-0.976D-01 0.407D+00 0.691D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.77D-04 MaxDP=2.07D-02 DE=-9.37D-05 OVMax= 2.37D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.71D-05    CP:  1.00D+00  1.09D+00  9.97D-01  6.78D-01
 E= -2747.58944640487     Delta-E=       -0.000055561047 Rises=F Damp=F
 DIIS: error= 6.13D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58944640487     IErMin= 5 ErrMin= 6.13D-05
 ErrMax= 6.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.93D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-03-0.556D-01 0.163D+00 0.316D+00 0.576D+00
 Coeff:      0.604D-03-0.556D-01 0.163D+00 0.316D+00 0.576D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.54D-05 MaxDP=7.20D-03 DE=-5.56D-05 OVMax= 4.54D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.00D+00  1.09D+00  9.39D-01  7.85D-01  6.01D-01
 E= -2747.58944901028     Delta-E=       -0.000002605403 Rises=F Damp=F
 DIIS: error= 3.04D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58944901028     IErMin= 6 ErrMin= 3.04D-05
 ErrMax= 3.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-06 BMatP= 1.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-03-0.399D-02-0.159D-01-0.931D-02 0.251D+00 0.778D+00
 Coeff:      0.311D-03-0.399D-02-0.159D-01-0.931D-02 0.251D+00 0.778D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.55D-05 MaxDP=5.03D-03 DE=-2.61D-06 OVMax= 4.51D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  1.00D+00  1.09D+00  9.66D-01  7.46D-01  8.11D-01
                    CP:  1.17D+00
 E= -2747.58945041633     Delta-E=       -0.000001406050 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58945041633     IErMin= 7 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-07 BMatP= 2.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.871D-05 0.115D-01-0.448D-01-0.778D-01-0.336D-01 0.323D+00
 Coeff-Com:  0.821D+00
 Coeff:     -0.871D-05 0.115D-01-0.448D-01-0.778D-01-0.336D-01 0.323D+00
 Coeff:      0.821D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.81D-05 MaxDP=3.77D-03 DE=-1.41D-06 OVMax= 4.25D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.35D-06    CP:  1.00D+00  1.09D+00  9.54D-01  7.52D-01  8.39D-01
                    CP:  1.67D+00  1.47D+00
 E= -2747.58945135425     Delta-E=       -0.000000937924 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58945135425     IErMin= 8 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 7.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-03 0.561D-02-0.117D-01-0.253D-01-0.902D-01-0.105D+00
 Coeff-Com:  0.318D+00 0.908D+00
 Coeff:     -0.100D-03 0.561D-02-0.117D-01-0.253D-01-0.902D-01-0.105D+00
 Coeff:      0.318D+00 0.908D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.56D-05 MaxDP=3.30D-03 DE=-9.38D-07 OVMax= 4.46D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.12D-06    CP:  1.00D+00  1.09D+00  9.55D-01  7.46D-01  9.18D-01
                    CP:  2.01D+00  2.17D+00  1.82D+00
 E= -2747.58945213840     Delta-E=       -0.000000784150 Rises=F Damp=F
 DIIS: error= 1.53D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58945213840     IErMin= 9 ErrMin= 1.53D-05
 ErrMax= 1.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 4.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-04-0.116D-01 0.406D-01 0.738D-01 0.576D-01-0.220D+00
 Coeff-Com: -0.802D+00-0.399D+00 0.226D+01
 Coeff:      0.482D-04-0.116D-01 0.406D-01 0.738D-01 0.576D-01-0.220D+00
 Coeff:     -0.802D+00-0.399D+00 0.226D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.38D-05 MaxDP=7.97D-03 DE=-7.84D-07 OVMax= 1.07D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  1.00D+00  1.08D+00  9.55D-01  7.31D-01  1.06D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58945355058     Delta-E=       -0.000001412184 Rises=F Damp=F
 DIIS: error= 9.76D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58945355058     IErMin=10 ErrMin= 9.76D-06
 ErrMax= 9.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 2.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.108D-01 0.300D-01 0.576D-01 0.113D+00-0.110D-01
 Coeff-Com: -0.637D+00-0.109D+01 0.109D+01 0.146D+01
 Coeff:      0.114D-03-0.108D-01 0.300D-01 0.576D-01 0.113D+00-0.110D-01
 Coeff:     -0.637D+00-0.109D+01 0.109D+01 0.146D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.90D-05 MaxDP=1.02D-02 DE=-1.41D-06 OVMax= 1.29D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.65D-05    CP:  1.00D+00  1.08D+00  9.59D-01  7.09D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58945444796     Delta-E=       -0.000000897373 Rises=F Damp=F
 DIIS: error= 3.52D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58945444796     IErMin=11 ErrMin= 3.52D-06
 ErrMax= 3.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.167D-02-0.796D-02-0.140D-01 0.919D-02 0.801D-01
 Coeff-Com:  0.154D+00-0.140D+00-0.590D+00 0.385D+00 0.112D+01
 Coeff:      0.122D-04 0.167D-02-0.796D-02-0.140D-01 0.919D-02 0.801D-01
 Coeff:      0.154D+00-0.140D+00-0.590D+00 0.385D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.43D-05 MaxDP=4.57D-03 DE=-8.97D-07 OVMax= 5.69D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  1.00D+00  1.08D+00  9.61D-01  7.01D-01  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00
 E= -2747.58945456237     Delta-E=       -0.000000114414 Rises=F Damp=F
 DIIS: error= 7.65D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58945456237     IErMin=12 ErrMin= 7.65D-07
 ErrMax= 7.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 2.43D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.640D-05 0.165D-02-0.579D-02-0.107D-01-0.658D-02 0.301D-01
 Coeff-Com:  0.117D+00 0.444D-01-0.322D+00 0.183D-01 0.423D+00 0.711D+00
 Coeff:     -0.640D-05 0.165D-02-0.579D-02-0.107D-01-0.658D-02 0.301D-01
 Coeff:      0.117D+00 0.444D-01-0.322D+00 0.183D-01 0.423D+00 0.711D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.50D-06 MaxDP=5.27D-04 DE=-1.14D-07 OVMax= 5.82D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.23D-07    CP:  1.00D+00  1.08D+00  9.61D-01  7.01D-01  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.10D+00
 E= -2747.58945456523     Delta-E=       -0.000000002857 Rises=F Damp=F
 DIIS: error= 5.44D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58945456523     IErMin=13 ErrMin= 5.44D-07
 ErrMax= 5.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 3.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-05 0.839D-05 0.309D-03 0.291D-03-0.145D-02-0.898D-02
 Coeff-Com: -0.203D-02 0.221D-01 0.397D-01-0.531D-01-0.947D-01 0.120D+00
 Coeff-Com:  0.978D+00
 Coeff:     -0.248D-05 0.839D-05 0.309D-03 0.291D-03-0.145D-02-0.898D-02
 Coeff:     -0.203D-02 0.221D-01 0.397D-01-0.531D-01-0.947D-01 0.120D+00
 Coeff:      0.978D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.72D-07 MaxDP=1.08D-04 DE=-2.86D-09 OVMax= 2.80D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.38D-07    CP:  1.00D+00  1.08D+00  9.62D-01  6.99D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.12D+00  1.35D+00
 E= -2747.58945456644     Delta-E=       -0.000000001208 Rises=F Damp=F
 DIIS: error= 4.92D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58945456644     IErMin=14 ErrMin= 4.92D-07
 ErrMax= 4.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-10 BMatP= 8.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-05-0.624D-03 0.212D-02 0.386D-02 0.348D-02-0.102D-01
 Coeff-Com: -0.404D-01-0.257D-01 0.113D+00 0.483D-02-0.136D+00-0.286D+00
 Coeff-Com: -0.244D+00 0.162D+01
 Coeff:      0.299D-05-0.624D-03 0.212D-02 0.386D-02 0.348D-02-0.102D-01
 Coeff:     -0.404D-01-0.257D-01 0.113D+00 0.483D-02-0.136D+00-0.286D+00
 Coeff:     -0.244D+00 0.162D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.86D-07 MaxDP=1.04D-04 DE=-1.21D-09 OVMax= 3.80D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  1.00D+00  1.08D+00  9.62D-01  6.98D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.14D+00  1.71D+00  1.81D+00
 E= -2747.58945456792     Delta-E=       -0.000000001487 Rises=F Damp=F
 DIIS: error= 4.03D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58945456792     IErMin=15 ErrMin= 4.03D-07
 ErrMax= 4.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-10 BMatP= 4.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-05 0.182D-04-0.289D-03-0.296D-03 0.548D-03 0.707D-02
 Coeff-Com:  0.195D-02-0.142D-01-0.298D-01 0.359D-01 0.670D-01-0.720D-01
 Coeff-Com: -0.658D+00-0.459D-01 0.171D+01
 Coeff:      0.154D-05 0.182D-04-0.289D-03-0.296D-03 0.548D-03 0.707D-02
 Coeff:      0.195D-02-0.142D-01-0.298D-01 0.359D-01 0.670D-01-0.720D-01
 Coeff:     -0.658D+00-0.459D-01 0.171D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.17D-07 MaxDP=9.67D-05 DE=-1.49D-09 OVMax= 4.84D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.63D-07    CP:  1.00D+00  1.08D+00  9.62D-01  6.98D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.16D+00  1.82D+00  2.57D+00  2.41D+00
 E= -2747.58945456917     Delta-E=       -0.000000001251 Rises=F Damp=F
 DIIS: error= 2.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58945456917     IErMin=16 ErrMin= 2.70D-07
 ErrMax= 2.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 2.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-05 0.449D-03-0.165D-02-0.279D-02-0.258D-02 0.114D-01
 Coeff-Com:  0.283D-01 0.127D-01-0.951D-01 0.145D-01 0.128D+00 0.161D+00
 Coeff-Com: -0.140D+00-0.117D+01 0.834D+00 0.122D+01
 Coeff:     -0.138D-05 0.449D-03-0.165D-02-0.279D-02-0.258D-02 0.114D-01
 Coeff:      0.283D-01 0.127D-01-0.951D-01 0.145D-01 0.128D+00 0.161D+00
 Coeff:     -0.140D+00-0.117D+01 0.834D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.72D-07 MaxDP=9.75D-05 DE=-1.25D-09 OVMax= 4.41D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.08D+00  9.62D-01  6.97D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.18D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00
 E= -2747.58945456980     Delta-E=       -0.000000000630 Rises=F Damp=F
 DIIS: error= 1.34D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58945456980     IErMin=17 ErrMin= 1.34D-07
 ErrMax= 1.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-05 0.199D-03-0.674D-03-0.115D-02-0.157D-02 0.346D-02
 Coeff-Com:  0.115D-01 0.113D-01-0.345D-01-0.439D-02 0.365D-01 0.915D-01
 Coeff-Com:  0.148D+00-0.517D+00-0.171D+00 0.564D+00 0.864D+00
 Coeff:     -0.112D-05 0.199D-03-0.674D-03-0.115D-02-0.157D-02 0.346D-02
 Coeff:      0.115D-01 0.113D-01-0.345D-01-0.439D-02 0.365D-01 0.915D-01
 Coeff:      0.148D+00-0.517D+00-0.171D+00 0.564D+00 0.864D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=4.20D-05 DE=-6.30D-10 OVMax= 1.73D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.10D-08    CP:  1.00D+00  1.08D+00  9.62D-01  6.97D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.19D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.63D+00
 E= -2747.58945456994     Delta-E=       -0.000000000132 Rises=F Damp=F
 DIIS: error= 7.44D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58945456994     IErMin=18 ErrMin= 7.44D-08
 ErrMax= 7.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 5.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-06-0.141D-03 0.528D-03 0.928D-03 0.507D-03-0.382D-02
 Coeff-Com: -0.969D-02-0.132D-02 0.318D-01-0.790D-02-0.473D-01-0.450D-01
 Coeff-Com:  0.120D+00 0.382D+00-0.460D+00-0.394D+00 0.293D+00 0.114D+01
 Coeff:      0.248D-06-0.141D-03 0.528D-03 0.928D-03 0.507D-03-0.382D-02
 Coeff:     -0.969D-02-0.132D-02 0.318D-01-0.790D-02-0.473D-01-0.450D-01
 Coeff:      0.120D+00 0.382D+00-0.460D+00-0.394D+00 0.293D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=3.08D-05 DE=-1.32D-10 OVMax= 9.69D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.62D-08    CP:  1.00D+00  1.08D+00  9.62D-01  6.97D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  1.19D+00  1.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  1.50D+00
 E= -2747.58945456996     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 3.65D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58945456996     IErMin=19 ErrMin= 3.65D-08
 ErrMax= 3.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 1.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-06-0.379D-04 0.133D-03 0.224D-03 0.257D-03-0.730D-03
 Coeff-Com: -0.230D-02-0.173D-02 0.707D-02 0.924D-04-0.853D-02-0.153D-01
 Coeff-Com: -0.108D-01 0.990D-01-0.151D-01-0.104D+00-0.945D-01 0.858D-01
 Coeff-Com:  0.106D+01
 Coeff:      0.172D-06-0.379D-04 0.133D-03 0.224D-03 0.257D-03-0.730D-03
 Coeff:     -0.230D-02-0.173D-02 0.707D-02 0.924D-04-0.853D-02-0.153D-01
 Coeff:     -0.108D-01 0.990D-01-0.151D-01-0.104D+00-0.945D-01 0.858D-01
 Coeff:      0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.72D-08 MaxDP=6.31D-06 DE=-2.18D-11 OVMax= 1.89D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.08D+00  9.62D-01  6.97D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  1.19D+00  1.55D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00  1.61D+00  1.34D+00
 E= -2747.58945456997     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.86D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58945456997     IErMin=20 ErrMin= 2.86D-08
 ErrMax= 2.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 2.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-07 0.308D-04-0.117D-03-0.213D-03-0.694D-04 0.924D-03
 Coeff-Com:  0.224D-02-0.164D-03-0.742D-02 0.242D-02 0.117D-01 0.919D-02
 Coeff-Com: -0.396D-01-0.853D-01 0.134D+00 0.899D-01-0.122D+00-0.325D+00
 Coeff-Com:  0.326D+00 0.100D+01
 Coeff:     -0.230D-07 0.308D-04-0.117D-03-0.213D-03-0.694D-04 0.924D-03
 Coeff:      0.224D-02-0.164D-03-0.742D-02 0.242D-02 0.117D-01 0.919D-02
 Coeff:     -0.396D-01-0.853D-01 0.134D+00 0.899D-01-0.122D+00-0.325D+00
 Coeff:      0.326D+00 0.100D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-08 MaxDP=1.88D-06 DE=-1.27D-11 OVMax= 1.38D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58945457014     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58945457014     IErMin=20 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-13 BMatP= 1.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04-0.660D-04-0.113D-03-0.955D-04 0.376D-03 0.120D-02
 Coeff-Com:  0.570D-03-0.360D-02 0.255D-03 0.478D-02 0.730D-02-0.700D-03
 Coeff-Com: -0.503D-01 0.224D-01 0.537D-01 0.235D-01-0.719D-01-0.409D+00
 Coeff-Com:  0.119D+00 0.130D+01
 Coeff:      0.181D-04-0.660D-04-0.113D-03-0.955D-04 0.376D-03 0.120D-02
 Coeff:      0.570D-03-0.360D-02 0.255D-03 0.478D-02 0.730D-02-0.700D-03
 Coeff:     -0.503D-01 0.224D-01 0.537D-01 0.235D-01-0.719D-01-0.409D+00
 Coeff:      0.119D+00 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.05D-06 DE=-1.75D-10 OVMax= 1.38D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00
 E= -2747.58945457016     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.89D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58945457016     IErMin=20 ErrMin= 1.89D-08
 ErrMax= 1.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-13 BMatP= 6.06D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-05 0.770D-05-0.317D-04-0.187D-03-0.546D-04 0.408D-03
 Coeff-Com:  0.939D-03-0.967D-03-0.224D-02-0.135D-03 0.155D-01 0.167D-01
 Coeff-Com: -0.466D-01-0.241D-01 0.569D-01 0.124D+00-0.157D+00-0.499D+00
 Coeff-Com: -0.553D-01 0.157D+01
 Coeff:      0.401D-05 0.770D-05-0.317D-04-0.187D-03-0.546D-04 0.408D-03
 Coeff:      0.939D-03-0.967D-03-0.224D-02-0.135D-03 0.155D-01 0.167D-01
 Coeff:     -0.466D-01-0.241D-01 0.569D-01 0.124D+00-0.157D+00-0.499D+00
 Coeff:     -0.553D-01 0.157D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.60D-08 MaxDP=2.43D-06 DE=-1.91D-11 OVMax= 1.56D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.82D+00
 E= -2747.58945457012     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58945457016     IErMin=20 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 3.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-07 0.798D-06 0.252D-04-0.230D-04-0.881D-04 0.550D-04
 Coeff-Com:  0.115D-03-0.916D-04-0.907D-03-0.300D-02 0.899D-02 0.313D-02
 Coeff-Com: -0.129D-01-0.186D-01 0.450D-02 0.216D+00-0.265D-01-0.658D+00
 Coeff-Com: -0.327D-01 0.152D+01
 Coeff:     -0.248D-07 0.798D-06 0.252D-04-0.230D-04-0.881D-04 0.550D-04
 Coeff:      0.115D-03-0.916D-04-0.907D-03-0.300D-02 0.899D-02 0.313D-02
 Coeff:     -0.129D-01-0.186D-01 0.450D-02 0.216D+00-0.265D-01-0.658D+00
 Coeff:     -0.327D-01 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.23D-09 MaxDP=6.06D-07 DE= 4.09D-11 OVMax= 1.32D-06

 Error on total polarization charges =  0.01438
 SCF Done:  E(UBHandHLYP) =  -2747.58945457     A.U. after   23 cycles
            NFock= 23  Conv=0.92D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739186776615D+03 PE=-9.636890252960D+03 EE= 2.585266912120D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:31:12 2021, MaxMem=  4294967296 cpu:      3264.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14877611D+03


 **** Warning!!: The largest beta MO coefficient is  0.16159924D+03

 Leave Link  801 at Mon Jul 26 20:31:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:31:13 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:31:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:35:39 2021, MaxMem=  4294967296 cpu:      4218.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.65D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-03 9.12D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-05 6.46D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-07 4.25D-05.
     80 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.02D-09 4.63D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-11 3.59D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-13 2.58D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-15 6.57D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.57D-15 3.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:53:27 2021, MaxMem=  4294967296 cpu:     17074.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Jul 26 20:53:36 2021, MaxMem=  4294967296 cpu:       135.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:53:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:57:09 2021, MaxMem=  4294967296 cpu:      3414.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.45275514D+00-2.40944059D+00-4.47403254D-01
 Polarizability= 1.80921201D+02 1.55697100D+00 1.49260222D+02
                -5.84049912D+00 2.46081627D+00 1.37723805D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000263750    0.000415496   -0.001274933
      2        6          -0.000325890    0.000312440   -0.000161188
      3        6          -0.000054332   -0.000068213    0.000190501
      4        1          -0.000000325   -0.000046112    0.000187187
      5        1           0.000102686   -0.000382060    0.000539947
      6        1           0.000251585    0.000342699   -0.000536287
      7        7           0.000129611    0.000286711    0.000564795
      8        1          -0.000717910    0.000321777    0.000259433
      9        1          -0.000052440    0.000373055   -0.000043693
     10        1           0.000153088    0.000288850   -0.000325579
     11        8           0.000093568    0.000240045    0.000282666
     12        1           0.000136301   -0.001044680   -0.000210646
     13        8          -0.000337618   -0.000490303    0.000024058
     14        1           0.000044387   -0.000134420   -0.000106064
     15        6          -0.000005427    0.000021815    0.000072695
     16        8           0.000094356    0.000007560   -0.000022391
     17        1          -0.000013835    0.000122143    0.000032027
     18        1           0.000001975    0.000073315   -0.000129106
     19        1          -0.000045345    0.000011088   -0.000066886
     20        6           0.000011864   -0.000019922    0.000206446
     21        1           0.000087865    0.000148295   -0.000205113
     22        7           0.000060605    0.000038614    0.000033640
     23        6          -0.000117507   -0.000378329    0.000263663
     24        1          -0.000032013    0.000161381   -0.000156935
     25        8           0.000077153   -0.000028043   -0.000026118
     26        1           0.000078578   -0.000054542   -0.000050199
     27       29           0.000143056   -0.000525065    0.000671014
     28       17          -0.000027785    0.000006403   -0.000012933
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001274933 RMS     0.000298182
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 20:57:09 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001639208 RMS     0.000363538
 Search for a local minimum.
 Step number  11 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36354D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.10D-04 DEPred=-8.36D-04 R= 7.30D-01
 TightC=F SS=  1.41D+00  RLast= 5.85D-01 DXNew= 5.0454D+00 1.7540D+00
 Trust test= 7.30D-01 RLast= 5.85D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---   -0.00356   0.00059   0.00144   0.00274   0.00334
     Eigenvalues ---    0.00412   0.00424   0.01077   0.01197   0.01242
     Eigenvalues ---    0.01370   0.02622   0.02710   0.02987   0.03257
     Eigenvalues ---    0.03477   0.03747   0.04026   0.04077   0.04301
     Eigenvalues ---    0.04571   0.04701   0.04791   0.04857   0.05467
     Eigenvalues ---    0.05591   0.05712   0.06058   0.06126   0.06836
     Eigenvalues ---    0.07003   0.07332   0.08033   0.08468   0.09154
     Eigenvalues ---    0.09487   0.09915   0.10427   0.11243   0.11545
     Eigenvalues ---    0.12852   0.13219   0.14391   0.15635   0.15783
     Eigenvalues ---    0.16515   0.17059   0.17244   0.18546   0.20276
     Eigenvalues ---    0.24246   0.24804   0.25796   0.26378   0.30336
     Eigenvalues ---    0.30920   0.32378   0.34496   0.34615   0.35932
     Eigenvalues ---    0.36077   0.36174   0.36347   0.36406   0.36773
     Eigenvalues ---    0.36924   0.36967   0.46781   0.46834   0.47745
     Eigenvalues ---    0.47999   0.49628   0.51001   0.55873   0.56355
     Eigenvalues ---    0.79858   0.82848   0.91057
 Eigenvalue     1 is  -3.56D-03 should be greater than     0.000000 Eigenvector:
                          D4        D65       D1        D63       D6
   1                   -0.26089   0.25883  -0.25792   0.25052  -0.24000
                          D3        D61       D5        D2        D9
   1                   -0.23704   0.23520  -0.22868  -0.22571   0.19191
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.72136288D-03 EMin=-3.56158965D-03
 I=     1 Eig=   -3.56D-03 Dot1=  4.41D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.41D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.03D-04.
 Quartic linear search produced a step of  0.05744.
 Iteration  1 RMS(Cart)=  0.16660542 RMS(Int)=  0.00709464
 Iteration  2 RMS(Cart)=  0.01513462 RMS(Int)=  0.00065365
 Iteration  3 RMS(Cart)=  0.00008978 RMS(Int)=  0.00065200
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00065200
 ITry= 1 IFail=0 DXMaxC= 6.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86398   0.00127  -0.00056   0.00318   0.00262   2.86660
    R2        2.46114   0.00038   0.00015  -0.00195  -0.00180   2.45934
    R3        2.30411  -0.00037  -0.00010   0.00016   0.00015   2.30426
    R4        2.87701   0.00013   0.00020  -0.00492  -0.00458   2.87242
    R5        2.77450   0.00087  -0.00021   0.00293   0.00267   2.77717
    R6        2.05723   0.00024  -0.00013   0.00098   0.00104   2.05827
    R7        2.04871   0.00007  -0.00002  -0.00019  -0.00021   2.04850
    R8        2.05034   0.00063  -0.00013   0.00040   0.00027   2.05061
    R9        2.05190  -0.00001  -0.00002   0.00262   0.00260   2.05450
   R10        4.06066  -0.00003   0.00059  -0.01574  -0.01534   4.04532
   R11        1.91442  -0.00024   0.00002   0.00069   0.00070   1.91513
   R12        1.90747   0.00016  -0.00004   0.00060   0.00056   1.90803
   R13        3.81803   0.00020  -0.00043   0.01194   0.01141   3.82944
   R14        1.81418  -0.00027   0.00010  -0.00093  -0.00083   1.81334
   R15        3.91282   0.00007   0.00058  -0.00691  -0.00624   3.90657
   R16        2.05239  -0.00003   0.00003  -0.00019  -0.00017   2.05222
   R17        2.04876   0.00013  -0.00005   0.00021   0.00016   2.04893
   R18        2.05216   0.00001   0.00004   0.00044   0.00049   2.05264
   R19        2.87866   0.00009   0.00002   0.00033   0.00035   2.87901
   R20        2.28903  -0.00009  -0.00001  -0.00101  -0.00102   2.28801
   R21        1.90878   0.00005   0.00000   0.00020   0.00020   1.90898
   R22        2.87523  -0.00009  -0.00002   0.00053   0.00050   2.87573
   R23        2.47863  -0.00015  -0.00001   0.00096   0.00095   2.47959
   R24        1.91362  -0.00004   0.00001  -0.00077  -0.00076   1.91286
   R25        2.77951   0.00015   0.00011  -0.00184  -0.00174   2.77778
   R26        3.81526   0.00025  -0.00013   0.00252   0.00239   3.81765
   R27        2.05669  -0.00004  -0.00004   0.00016   0.00012   2.05681
   R28        1.81200   0.00000   0.00004   0.00009   0.00013   1.81213
   R29        4.31215   0.00000   0.00018  -0.00401  -0.00383   4.30832
    A1        2.09115   0.00152  -0.00144   0.01313   0.01266   2.10381
    A2        2.11295  -0.00021   0.00105  -0.01021  -0.01111   2.10183
    A3        2.07803  -0.00129   0.00040  -0.00300  -0.00162   2.07641
    A4        2.00410   0.00009  -0.00153   0.00958   0.00890   2.01300
    A5        1.86422  -0.00019   0.00084  -0.00760  -0.00824   1.85597
    A6        1.82288   0.00022   0.00054  -0.01023  -0.00968   1.81320
    A7        1.97643   0.00004  -0.00051   0.01409   0.01411   1.99054
    A8        1.87209   0.00010   0.00051   0.00076   0.00144   1.87353
    A9        1.89956   0.00016   0.00003   0.00229   0.00223   1.90179
   A10        1.94086   0.00013  -0.00037   0.00932   0.00914   1.95000
   A11        1.96182  -0.00058   0.00043  -0.01103  -0.01064   1.95118
   A12        1.89927  -0.00014   0.00000  -0.00282  -0.00289   1.89638
   A13        1.86343   0.00016   0.00028  -0.00494  -0.00468   1.85875
   A14        1.65582   0.00005   0.00156   0.01200   0.01361   1.66943
   A15        1.89646   0.00027  -0.00035   0.00671   0.00632   1.90278
   A16        2.43679   0.00024  -0.00063   0.01187   0.01099   2.44778
   A17        1.64765  -0.00059  -0.00057  -0.02755  -0.02811   1.61954
   A18        1.92201  -0.00001  -0.00026  -0.00026   0.00000   1.92201
   A19        1.92660   0.00014  -0.00004   0.00031   0.00053   1.92713
   A20        1.95730   0.00001   0.00148  -0.01760  -0.01813   1.93917
   A21        1.85545   0.00001  -0.00006  -0.00014  -0.00035   1.85510
   A22        1.85420  -0.00018  -0.00116   0.03633   0.03559   1.88978
   A23        1.94416   0.00002  -0.00007  -0.01630  -0.01569   1.92847
   A24        1.97759   0.00164  -0.00099   0.00636   0.00537   1.98296
   A25        1.99301   0.00042  -0.00026   0.00614   0.00309   1.99609
   A26        1.86161  -0.00005   0.00018  -0.00053  -0.00035   1.86126
   A27        1.90116  -0.00007   0.00010  -0.00144  -0.00134   1.89982
   A28        1.95073   0.00027  -0.00045   0.00536   0.00491   1.95564
   A29        1.89611   0.00001  -0.00001  -0.00076  -0.00078   1.89533
   A30        1.90547  -0.00008   0.00025  -0.00032  -0.00008   1.90539
   A31        1.94613  -0.00009  -0.00005  -0.00237  -0.00241   1.94372
   A32        2.12622   0.00024   0.00012   0.00236   0.00248   2.12869
   A33        2.08089   0.00026   0.00010   0.00195   0.00206   2.08295
   A34        2.07540  -0.00050  -0.00021  -0.00435  -0.00457   2.07083
   A35        1.85756   0.00013  -0.00006   0.00042   0.00033   1.85789
   A36        1.90667  -0.00029   0.00003   0.00325   0.00324   1.90991
   A37        1.93546  -0.00047  -0.00056  -0.00284  -0.00351   1.93194
   A38        1.92283  -0.00041   0.00000  -0.00508  -0.00501   1.91782
   A39        1.88457  -0.00033   0.00073  -0.01390  -0.01315   1.87143
   A40        1.95425   0.00131  -0.00014   0.01703   0.01688   1.97112
   A41        1.99397  -0.00004  -0.00072   0.00173   0.00101   1.99498
   A42        1.97188  -0.00064   0.00015  -0.00591  -0.00576   1.96612
   A43        1.91274   0.00019  -0.00011   0.00015   0.00005   1.91278
   A44        1.87824   0.00066   0.00021   0.00239   0.00260   1.88084
   A45        1.83352  -0.00018   0.00034  -0.00249  -0.00216   1.83137
   A46        1.86419   0.00006   0.00020   0.00464   0.00484   1.86903
   A47        1.98519  -0.00037  -0.00015  -0.00548  -0.00563   1.97956
   A48        1.38714   0.00012   0.00025   0.00024   0.00108   1.38822
   A49        1.69251  -0.00017  -0.00010  -0.01613  -0.01095   1.68157
   A50        1.59013  -0.00047   0.00123  -0.03246  -0.03045   1.55968
   A51        2.68965  -0.00003  -0.00240   0.10344   0.10063   2.79027
   A52        1.66366   0.00013  -0.00006  -0.00412  -0.00189   1.66177
   A53        2.97727  -0.00035   0.00148  -0.03222  -0.02937   2.94790
   A54        3.29652  -0.00084   0.00265  -0.09904  -0.09713   3.19939
    D1        0.71064  -0.00027   0.00847  -0.15475  -0.14634   0.56430
    D2        2.91743  -0.00031   0.00736  -0.13543  -0.12793   2.78950
    D3       -1.38568  -0.00018   0.00850  -0.14222  -0.13383  -1.51951
    D4       -2.48086   0.00010   0.00873  -0.15653  -0.14796  -2.62882
    D5       -0.27408   0.00006   0.00762  -0.13721  -0.12955  -0.40362
    D6        1.70600   0.00019   0.00876  -0.14400  -0.13544   1.57055
    D7       -0.03890  -0.00025   0.00157  -0.06703  -0.06555  -0.10445
    D8       -3.13158  -0.00064   0.00130  -0.06507  -0.06367   3.08793
    D9       -0.04164   0.00020  -0.00440   0.11515   0.11084   0.06921
   D10        3.05041   0.00065  -0.00420   0.11383   0.10966  -3.12312
   D11        3.12297  -0.00008  -0.00354  -0.01650  -0.02030   3.10266
   D12        1.03094  -0.00009  -0.00334  -0.02023  -0.02386   1.00708
   D13       -1.09977  -0.00013  -0.00292  -0.02783  -0.03104  -1.13081
   D14        0.97518   0.00008  -0.00299  -0.02560  -0.02826   0.94692
   D15       -1.11684   0.00007  -0.00278  -0.02932  -0.03182  -1.14866
   D16        3.03563   0.00003  -0.00236  -0.03692  -0.03900   2.99663
   D17       -1.60805  -0.00008  -0.00606   0.05059   0.04430  -1.56375
   D18        2.63170  -0.00017  -0.00580   0.05073   0.04441   2.67611
   D19        0.45276  -0.00030  -0.00674   0.08475   0.07724   0.53000
   D20        0.61516  -0.00008  -0.00776   0.06714   0.05956   0.67472
   D21       -1.42827  -0.00017  -0.00750   0.06729   0.05967  -1.36860
   D22        2.67597  -0.00030  -0.00844   0.10131   0.09250   2.76847
   D23        2.72883  -0.00028  -0.00726   0.06534   0.05836   2.78719
   D24        0.68540  -0.00038  -0.00700   0.06548   0.05847   0.74387
   D25       -1.49355  -0.00050  -0.00794   0.09951   0.09130  -1.40225
   D26       -0.38847   0.00028   0.00402  -0.02962  -0.02493  -0.41340
   D27        2.30000   0.00027   0.00156   0.07888   0.08044   2.38044
   D28        1.71217   0.00016   0.00383  -0.01673  -0.01277   1.69940
   D29       -1.88254   0.00015   0.00136   0.09177   0.09259  -1.78995
   D30       -2.55769   0.00008   0.00304  -0.00441  -0.00106  -2.55875
   D31        0.13078   0.00007   0.00058   0.10409   0.10431   0.23509
   D32        0.24317  -0.00022   0.00003  -0.04453  -0.04516   0.19802
   D33       -3.05335   0.00062  -0.00262   0.05451   0.05197  -3.00137
   D34       -1.22761  -0.00010  -0.00131   0.03315   0.03287  -1.19474
   D35       -1.14674   0.00018   0.00021   0.01048   0.01070  -1.13604
   D36        2.98148  -0.00016   0.00038   0.01069   0.01107   2.99255
   D37        0.90503   0.00006   0.00010   0.00853   0.00863   0.91367
   D38        3.08116   0.00012   0.00010   0.00810   0.00821   3.08937
   D39        0.92619  -0.00021   0.00027   0.00831   0.00858   0.93477
   D40       -1.15025   0.00000  -0.00001   0.00615   0.00615  -1.14411
   D41        0.98594   0.00021  -0.00002   0.01076   0.01074   0.99668
   D42       -1.16903  -0.00012   0.00015   0.01097   0.01112  -1.15792
   D43        3.03771   0.00009  -0.00013   0.00881   0.00868   3.04639
   D44       -2.50138   0.00017   0.00123  -0.01845  -0.01722  -2.51860
   D45       -0.29672  -0.00019   0.00107  -0.02308  -0.02201  -0.31873
   D46        1.68516   0.00008   0.00154  -0.01794  -0.01640   1.66877
   D47        0.68010   0.00021   0.00097  -0.01723  -0.01625   0.66384
   D48        2.88475  -0.00014   0.00082  -0.02186  -0.02104   2.86371
   D49       -1.41655   0.00012   0.00129  -0.01671  -0.01543  -1.43198
   D50        3.12389   0.00010  -0.00091   0.00030  -0.00060   3.12329
   D51       -0.05653   0.00006  -0.00066  -0.00087  -0.00153  -0.05806
   D52       -1.30212   0.00012  -0.00257  -0.02064  -0.02318  -1.32530
   D53        2.76345   0.00013  -0.00190  -0.02049  -0.02236   2.74109
   D54        0.80223   0.00000  -0.00248  -0.02090  -0.02336   0.77887
   D55        0.73253  -0.00013  -0.00262  -0.02115  -0.02377   0.70876
   D56       -1.48509  -0.00013  -0.00195  -0.02099  -0.02294  -1.50803
   D57        2.83688  -0.00025  -0.00253  -0.02141  -0.02394   2.81293
   D58        2.83011   0.00004  -0.00178  -0.03094  -0.03274   2.79737
   D59        0.61249   0.00004  -0.00112  -0.03078  -0.03192   0.58057
   D60       -1.34873  -0.00008  -0.00169  -0.03120  -0.03292  -1.38165
   D61        1.91253  -0.00009   0.00024   0.14112   0.14158   2.05411
   D62       -0.79074   0.00003   0.00242   0.04367   0.04592  -0.74482
   D63       -0.11628   0.00021   0.00019   0.15031   0.15066   0.03437
   D64       -2.81955   0.00033   0.00236   0.05287   0.05499  -2.76455
   D65       -2.23604   0.00012  -0.00022   0.15530   0.15529  -2.08075
   D66        1.34388   0.00024   0.00196   0.05785   0.05963   1.40351
         Item               Value     Threshold  Converged?
 Maximum Force            0.001639     0.000450     NO 
 RMS     Force            0.000364     0.000300     NO 
 Maximum Displacement     0.599632     0.001800     NO 
 RMS     Displacement     0.168688     0.001200     NO 
 Predicted change in Energy=-1.003794D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:57:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.192025   -0.834077   -0.861978
      2          6           0       -2.920987    0.287724   -0.146938
      3          6           0       -4.165479   -0.129871    0.619427
      4          1           0       -4.579292    0.738438    1.119325
      5          1           0       -3.943182   -0.886431    1.364894
      6          1           0       -4.941670   -0.503340   -0.043926
      7          7           0       -1.915471    0.977131    0.673682
      8          1           0       -3.206631    0.966932   -0.949071
      9          1           0       -1.862418    0.550563    1.591446
     10          1           0       -2.182637    1.939223    0.823567
     11          8           0       -2.849903   -1.847355   -1.345902
     12          1           0       -3.783096   -1.841882   -1.122490
     13          8           0       -0.987071   -0.773426   -1.038772
     14          1           0        4.738810   -0.755676   -0.188668
     15          6           0        3.866628   -0.687823   -0.832148
     16          8           0        0.975339   -0.427330    1.325414
     17          1           0        1.912776    1.120553   -1.765192
     18          1           0        4.188901   -0.191566   -1.740695
     19          1           0        3.537323   -1.691806   -1.084002
     20          6           0        2.153588   -0.512055    1.059912
     21          1           0        1.453354   -0.430746   -1.683786
     22          7           0        1.639691    0.390684   -1.122388
     23          6           0        2.744852    0.120015   -0.191761
     24          1           0        3.868086   -1.158210    1.593305
     25          8           0        2.958191   -1.126821    1.894413
     26          1           0        3.130232    1.083707    0.136010
     27         29           0       -0.081132    0.875195   -0.181492
     28         17           0        0.492401    3.049848    0.192314
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516939   0.000000
     3  C    2.566123   1.520021   0.000000
     4  H    3.478132   2.134606   1.084020   0.000000
     5  H    2.833416   2.170060   1.085136   1.762141   0.000000
     6  H    2.887757   2.172454   1.087193   1.739679   1.768760
     7  N    2.390649   1.469612   2.508173   2.711368   2.839410
     8  H    2.068971   1.089189   2.140690   2.492924   3.054815
     9  H    2.836398   2.052226   2.590734   2.763983   2.538869
    10  H    3.245356   2.052922   2.873062   2.696908   3.372962
    11  O    1.301429   2.449720   2.922843   3.969188   3.076856
    12  H    1.901328   2.496028   2.472140   3.509660   2.669380
    13  O    1.219364   2.379378   3.642261   4.455016   3.811689
    14  H    6.963904   7.730647   8.962757   9.527342   8.820863
    15  C    6.060492   6.891511   8.181267   8.784989   8.115391
    16  O    3.870700   4.226166   5.197587   5.679385   4.940059
    17  H    4.635274   5.165037   6.647944   7.114309   6.936690
    18  H    6.473112   7.302074   8.681570   9.269619   8.732599
    19  H    5.797450   6.819560   8.042044   8.754438   7.912249
    20  C    4.762531   5.277067   6.345920   6.848280   6.115862
    21  H    3.758568   4.691796   6.080016   6.754053   6.214877
    22  N    4.031116   4.664963   6.083165   6.619815   6.243882
    23  C    5.072695   5.668498   6.962266   7.466223   6.940166
    24  H    6.546634   7.156164   8.157456   8.670647   7.819331
    25  O    5.848770   6.382224   7.305215   7.803435   6.925830
    26  H    5.744588   6.109902   7.411739   7.779645   7.444783
    27  Cu   2.800096   2.900188   4.281766   4.684471   4.517750
    28  Cl   4.837618   4.404048   5.655872   5.650136   6.045133
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.444508   0.000000
     8  H    2.447722   2.073771   0.000000
     9  H    3.642382   1.013442   2.904221   0.000000
    10  H    3.785620   1.009685   2.266309   1.618813   0.000000
    11  O    2.806600   3.595775   2.864426   3.918309   4.414749
    12  H    2.072990   3.828980   2.872599   4.096126   4.543717
    13  O    4.086749   2.618945   2.821939   3.072006   3.500878
    14  H    9.684849   6.930059   8.165514   6.960695   7.496234
    15  C    8.845419   6.202601   7.265183   6.342663   6.799733
    16  O    6.073867   3.279336   4.960456   3.013289   3.978094
    17  H    7.251428   4.541382   5.186326   5.083699   4.913685
    18  H    9.292123   6.667715   7.527462   6.947833   7.191119
    19  H    8.624821   6.320256   7.250380   6.429887   7.038546
    20  C    7.180614   4.350182   5.912306   4.188077   4.986729
    21  H    6.602328   4.346119   4.920240   4.762820   5.012384
    22  N    6.728794   4.026035   4.883537   4.433421   4.560142
    23  C    7.713174   4.816871   6.058955   4.959046   5.349818
    24  H    8.984496   6.233371   7.812267   5.979848   6.840894
    25  O    8.158044   5.446960   7.104522   5.113088   6.080744
    26  H    8.228408   5.075389   6.430153   5.227723   5.425055
    27  Cu   5.054118   2.026453   3.219680   2.534102   2.560980
    28  Cl   6.496929   3.213366   4.395923   3.707987   2.964422
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959579   0.000000
    13  O    2.172049   2.994389   0.000000
    14  H    7.753677   8.641455   5.788670   0.000000
    15  C    6.835221   7.741734   4.858849   1.085988   0.000000
    16  O    4.876974   5.534971   3.091959   4.069886   3.616972
    17  H    5.627379   6.452290   3.538920   3.740605   2.821052
    18  H    7.241703   8.164464   5.255658   1.740519   1.084245
    19  H    6.394486   7.322059   4.616883   1.766785   1.086211
    20  C    5.710156   6.463400   3.786360   2.881263   2.558377
    21  H    4.543013   5.452226   2.547380   3.624249   2.572017
    22  N    5.021476   5.864381   2.874373   3.433732   2.491318
    23  C    6.041843   6.879637   3.929747   2.177777   1.523509
    24  H    7.365136   8.147609   5.536102   2.023764   2.470645
    25  O    6.689750   7.420106   4.928848   2.765425   2.907251
    26  H    6.822698   7.611636   4.667038   2.465009   2.148936
    27  Cu   4.053914   4.687486   2.067270   5.088382   4.295485
    28  Cl   6.125333   6.628546   4.280401   5.714819   5.138591
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.581421   0.000000
    18  H    4.447875   2.627356   0.000000
    19  H    3.737372   3.318514   1.762532   0.000000
    20  C    1.210760   3.271790   3.476868   2.811210   0.000000
    21  H    3.046932   1.619946   2.746573   2.508574   2.832811
    22  N    2.665004   1.010189   2.686967   2.817667   2.416911
    23  C    2.394282   2.041840   2.140457   2.169516   1.521773
    24  H    2.995653   4.505053   3.486098   2.749927   1.908279
    25  O    2.178244   4.419987   3.950108   3.086350   1.312141
    26  H    2.888162   2.257903   2.503822   3.059024   2.086597
    27  Cu   2.254655   2.558120   4.669291   4.527388   2.908525
    28  Cl   3.688890   3.093780   5.282746   5.777873   4.024851
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012243   0.000000
    23  C    2.048767   1.469935   0.000000
    24  H    4.135149   3.839246   2.466166   0.000000
    25  O    3.943673   3.625238   2.439720   0.958937   0.000000
    26  H    2.901232   2.070160   1.088418   2.773866   2.829843
    27  Cu   2.513368   2.020215   2.925165   4.783405   4.189860
    28  Cl   4.069118   3.180546   3.715504   5.573668   5.140216
                   26         27         28
    26  H    0.000000
    27  Cu   3.233751   0.000000
    28  Cl   3.290446   2.279866   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.62D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.282009   -1.141307   -0.533282
      2          6           0       -2.922184    0.090891    0.077429
      3          6           0       -4.118026   -0.175535    0.977120
      4          1           0       -4.467584    0.765446    1.386344
      5          1           0       -3.863388   -0.837843    1.798112
      6          1           0       -4.952149   -0.600745    0.424469
      7          7           0       -1.838409    0.840464    0.728068
      8          1           0       -3.246474    0.671725   -0.785010
      9          1           0       -1.729874    0.533957    1.687932
     10          1           0       -2.065057    1.823547    0.768605
     11          8           0       -3.003806   -2.182005   -0.832742
     12          1           0       -3.917215   -2.111335   -0.547291
     13          8           0       -1.092285   -1.151068   -0.800320
     14          1           0        4.678984   -1.247673   -0.362341
     15          6           0        3.763733   -1.229268   -0.946590
     16          8           0        1.049997   -0.580187    1.354892
     17          1           0        1.800310    0.518766   -1.970151
     18          1           0        4.032068   -0.867183   -1.932733
     19          1           0        3.386998   -2.243693   -1.040756
     20          6           0        2.202194   -0.744387    1.021093
     21          1           0        1.302457   -0.989968   -1.653786
     22          7           0        1.554308   -0.110965   -1.219550
     23          6           0        2.717148   -0.302444   -0.341001
     24          1           0        3.931729   -1.382923    1.513543
     25          8           0        3.048093   -1.277472    1.870793
     26          1           0        3.154233    0.679646   -0.170391
     27         29           0       -0.076618    0.557601   -0.232448
     28         17           0        0.587322    2.738206   -0.188516
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7374049      0.3402140      0.2860543
 Leave Link  202 at Mon Jul 26 20:57:09 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.1063441476 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2153
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.72D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    292.655 Ang**2
 GePol: Cavity volume                                =    303.958 Ang**3
 Leave Link  301 at Mon Jul 26 20:57:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.99D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.31D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:57:10 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:57:10 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999929   -0.004959    0.007483   -0.007818 Ang=  -1.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05333836273    
 Leave Link  401 at Mon Jul 26 20:57:13 2021, MaxMem=  4294967296 cpu:        37.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13906227.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2126.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.89D-15 for   1860   1091.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2126.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.07D-10 for   1730   1725.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.66D-15 for     11.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.94D-15 for   1716    429.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   1947.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.19D-15 for   2101    118.
 E= -2747.52260949272    
 DIIS: error= 2.39D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52260949272     IErMin= 1 ErrMin= 2.39D-02
 ErrMax= 2.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-01 BMatP= 6.58D-01
 IDIUse=3 WtCom= 7.61D-01 WtEn= 2.39D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.95D-02 MaxDP=1.36D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.63D-02    CP:  1.60D+00
 E= -2745.24185131122     Delta-E=        2.280758181500 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.78D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.52260949272     IErMin= 1 ErrMin= 2.39D-02
 ErrMax= 7.78D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D+01 BMatP= 6.58D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D+00 0.333D-01
 Coeff:      0.967D+00 0.333D-01
 Gap=     0.012 Goal=   None    Shift=    0.000
 Gap=     0.454 Goal=   None    Shift=    0.000
 RMSDP=1.26D-01 MaxDP=1.87D+01 DE= 2.28D+00 OVMax= 4.93D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.00D-03    CP:  1.08D+00 -7.38D-02
 E= -2747.57825428576     Delta-E=       -2.336402974543 Rises=F Damp=F
 DIIS: error= 6.02D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57825428576     IErMin= 3 ErrMin= 6.02D-03
 ErrMax= 6.02D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.57D-02 BMatP= 6.58D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-02 0.538D-01 0.939D+00
 Coeff:      0.736D-02 0.538D-01 0.939D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.91D-03 MaxDP=4.78D-01 DE=-2.34D+00 OVMax= 1.67D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.10D-03    CP:  1.06D+00 -3.47D-02  7.91D-01
 E= -2747.58838905665     Delta-E=       -0.010134770883 Rises=F Damp=F
 DIIS: error= 6.67D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58838905665     IErMin= 4 ErrMin= 6.67D-04
 ErrMax= 6.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-03 BMatP= 8.57D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.752D-02 0.614D-02 0.124D+00 0.878D+00
 Coeff:     -0.752D-02 0.614D-02 0.124D+00 0.878D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=2.33D-01 DE=-1.01D-02 OVMax= 9.37D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.95D-04    CP:  1.04D+00 -2.78D-02  7.17D-01  1.14D+00
 E= -2747.58886431016     Delta-E=       -0.000475253510 Rises=F Damp=F
 DIIS: error= 5.86D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58886431016     IErMin= 5 ErrMin= 5.86D-04
 ErrMax= 5.86D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-03 BMatP= 2.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-02-0.689D-03 0.213D-01 0.406D+00 0.577D+00
 Coeff:     -0.351D-02-0.689D-03 0.213D-01 0.406D+00 0.577D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.46D-04 MaxDP=8.58D-02 DE=-4.75D-04 OVMax= 4.52D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.94D-04    CP:  1.05D+00 -3.10D-02  7.39D-01  1.11D+00  8.41D-01
 E= -2747.58912282760     Delta-E=       -0.000258517447 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58912282760     IErMin= 6 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-04 BMatP= 1.34D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-02-0.834D-03 0.147D-01 0.427D-01 0.177D+00 0.768D+00
 Coeff:     -0.151D-02-0.834D-03 0.147D-01 0.427D-01 0.177D+00 0.768D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.46D-04 MaxDP=7.03D-02 DE=-2.59D-04 OVMax= 1.69D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  1.05D+00 -3.38D-02  7.59D-01  1.07D+00  7.60D-01
                    CP:  1.41D+00
 E= -2747.58916120684     Delta-E=       -0.000038379240 Rises=F Damp=F
 DIIS: error= 9.24D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58916120684     IErMin= 7 ErrMin= 9.24D-05
 ErrMax= 9.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.89D-05 BMatP= 1.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03-0.278D-03 0.607D-02-0.609D-01-0.584D-01 0.268D+00
 Coeff-Com:  0.846D+00
 Coeff:     -0.237D-03-0.278D-03 0.607D-02-0.609D-01-0.584D-01 0.268D+00
 Coeff:      0.846D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.66D-04 MaxDP=3.10D-02 DE=-3.84D-05 OVMax= 1.45D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.40D-05    CP:  1.06D+00 -3.51D-02  7.68D-01  1.05D+00  7.50D-01
                    CP:  1.63D+00  1.27D+00
 E= -2747.58917623115     Delta-E=       -0.000015024305 Rises=F Damp=F
 DIIS: error= 7.86D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58917623115     IErMin= 8 ErrMin= 7.86D-05
 ErrMax= 7.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-06 BMatP= 2.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03 0.332D-04-0.109D-04-0.219D-01-0.439D-01-0.429D-01
 Coeff-Com:  0.265D+00 0.844D+00
 Coeff:      0.122D-03 0.332D-04-0.109D-04-0.219D-01-0.439D-01-0.429D-01
 Coeff:      0.265D+00 0.844D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=7.79D-03 DE=-1.50D-05 OVMax= 1.23D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  1.06D+00 -3.54D-02  7.69D-01  1.05D+00  7.51D-01
                    CP:  1.71D+00  1.40D+00  1.35D+00
 E= -2747.58918302534     Delta-E=       -0.000006794191 Rises=F Damp=F
 DIIS: error= 6.61D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58918302534     IErMin= 9 ErrMin= 6.61D-05
 ErrMax= 6.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.25D-06 BMatP= 6.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.887D-04 0.562D-04-0.144D-02 0.860D-02 0.102D-02-0.827D-01
 Coeff-Com: -0.129D+00 0.261D+00 0.942D+00
 Coeff:      0.887D-04 0.562D-04-0.144D-02 0.860D-02 0.102D-02-0.827D-01
 Coeff:     -0.129D+00 0.261D+00 0.942D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.28D-05 MaxDP=7.66D-03 DE=-6.79D-06 OVMax= 1.29D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.56D-05    CP:  1.06D+00 -3.56D-02  7.70D-01  1.04D+00  7.44D-01
                    CP:  1.79D+00  1.48D+00  1.66D+00  1.50D+00
 E= -2747.58918848260     Delta-E=       -0.000005457260 Rises=F Damp=F
 DIIS: error= 5.57D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58918848260     IErMin=10 ErrMin= 5.57D-05
 ErrMax= 5.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-06 BMatP= 3.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.691D-04-0.234D-04 0.201D-02 0.565D-02 0.218D-01 0.547D-01
 Coeff-Com: -0.130D+00-0.693D+00-0.320D+00 0.206D+01
 Coeff:     -0.691D-04-0.234D-04 0.201D-02 0.565D-02 0.218D-01 0.547D-01
 Coeff:     -0.130D+00-0.693D+00-0.320D+00 0.206D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.07D-05 MaxDP=1.54D-02 DE=-5.46D-06 OVMax= 2.67D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  1.06D+00 -3.61D-02  7.73D-01  1.04D+00  7.30D-01
                    CP:  1.91D+00  1.65D+00  2.07D+00  2.52D+00  2.60D+00
 E= -2747.58919711763     Delta-E=       -0.000008635036 Rises=F Damp=F
 DIIS: error= 3.58D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58919711763     IErMin=11 ErrMin= 3.58D-05
 ErrMax= 3.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-06 BMatP= 2.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-04-0.426D-04-0.234D-03-0.363D-02 0.372D-02 0.701D-01
 Coeff-Com:  0.100D+00-0.217D+00-0.783D+00 0.251D+00 0.158D+01
 Coeff:     -0.738D-04-0.426D-04-0.234D-03-0.363D-02 0.372D-02 0.701D-01
 Coeff:      0.100D+00-0.217D+00-0.783D+00 0.251D+00 0.158D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.31D-05 MaxDP=6.63D-03 DE=-8.64D-06 OVMax= 2.50D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.47D-05    CP:  1.06D+00 -3.62D-02  7.75D-01  1.04D+00  7.23D-01
                    CP:  1.99D+00  1.73D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00
 E= -2747.58920211739     Delta-E=       -0.000004999755 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58920211739     IErMin=12 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-07 BMatP= 1.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.177D-05-0.206D-02-0.341D-02-0.826D-02 0.281D-02
 Coeff-Com:  0.117D+00 0.281D+00-0.206D+00-0.955D+00 0.619D+00 0.116D+01
 Coeff:      0.106D-04-0.177D-05-0.206D-02-0.341D-02-0.826D-02 0.281D-02
 Coeff:      0.117D+00 0.281D+00-0.206D+00-0.955D+00 0.619D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.56D-05 MaxDP=6.81D-03 DE=-5.00D-06 OVMax= 1.65D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  1.06D+00 -3.63D-02  7.75D-01  1.04D+00  7.14D-01
                    CP:  2.06D+00  1.79D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00
 E= -2747.58920357296     Delta-E=       -0.000001455571 Rises=F Damp=F
 DIIS: error= 5.33D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58920357296     IErMin=13 ErrMin= 5.33D-06
 ErrMax= 5.33D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.71D-08 BMatP= 4.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04 0.686D-05-0.833D-03-0.479D-03-0.288D-02-0.103D-01
 Coeff-Com:  0.224D-01 0.123D+00 0.623D-01-0.333D+00-0.999D-01 0.370D+00
 Coeff-Com:  0.870D+00
 Coeff:      0.192D-04 0.686D-05-0.833D-03-0.479D-03-0.288D-02-0.103D-01
 Coeff:      0.224D-01 0.123D+00 0.623D-01-0.333D+00-0.999D-01 0.370D+00
 Coeff:      0.870D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=3.29D-03 DE=-1.46D-06 OVMax= 3.92D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.16D-06    CP:  1.06D+00 -3.63D-02  7.75D-01  1.04D+00  7.11D-01
                    CP:  2.08D+00  1.81D+00  2.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.42D+00  1.45D+00
 E= -2747.58920368390     Delta-E=       -0.000000110944 Rises=F Damp=F
 DIIS: error= 3.10D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58920368390     IErMin=14 ErrMin= 3.10D-06
 ErrMax= 3.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-08 BMatP= 6.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.517D-05 0.216D-05 0.173D-03 0.437D-03 0.120D-02-0.163D-02
 Coeff-Com: -0.178D-01-0.371D-01 0.450D-01 0.136D+00-0.145D+00-0.153D+00
 Coeff-Com:  0.212D+00 0.960D+00
 Coeff:      0.517D-05 0.216D-05 0.173D-03 0.437D-03 0.120D-02-0.163D-02
 Coeff:     -0.178D-01-0.371D-01 0.450D-01 0.136D+00-0.145D+00-0.153D+00
 Coeff:      0.212D+00 0.960D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.54D-06 MaxDP=8.53D-04 DE=-1.11D-07 OVMax= 1.25D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  1.06D+00 -3.63D-02  7.75D-01  1.05D+00  7.11D-01
                    CP:  2.09D+00  1.81D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.56D+00  1.64D+00  1.61D+00
 E= -2747.58920370708     Delta-E=       -0.000000023178 Rises=F Damp=F
 DIIS: error= 2.44D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58920370708     IErMin=15 ErrMin= 2.44D-06
 ErrMax= 2.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-09 BMatP= 1.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-05-0.119D-05 0.306D-03 0.346D-03 0.134D-02 0.195D-02
 Coeff-Com: -0.146D-01-0.506D-01 0.346D-02 0.157D+00-0.388D-01-0.179D+00
 Coeff-Com: -0.160D+00 0.471D+00 0.809D+00
 Coeff:     -0.200D-05-0.119D-05 0.306D-03 0.346D-03 0.134D-02 0.195D-02
 Coeff:     -0.146D-01-0.506D-01 0.346D-02 0.157D+00-0.388D-01-0.179D+00
 Coeff:     -0.160D+00 0.471D+00 0.809D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=5.45D-04 DE=-2.32D-08 OVMax= 7.79D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.78D-07    CP:  1.06D+00 -3.63D-02  7.75D-01  1.05D+00  7.10D-01
                    CP:  2.09D+00  1.81D+00  1.96D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.64D+00  1.73D+00  1.93D+00  1.52D+00
 E= -2747.58920371961     Delta-E=       -0.000000012526 Rises=F Damp=F
 DIIS: error= 2.04D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58920371961     IErMin=16 ErrMin= 2.04D-06
 ErrMax= 2.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.60D-09 BMatP= 9.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-05-0.194D-06 0.339D-04-0.198D-03-0.365D-03 0.914D-03
 Coeff-Com:  0.421D-02 0.555D-02-0.154D-01-0.259D-01 0.454D-01 0.319D-01
 Coeff-Com: -0.932D-01-0.289D+00 0.824D-01 0.125D+01
 Coeff:     -0.281D-05-0.194D-06 0.339D-04-0.198D-03-0.365D-03 0.914D-03
 Coeff:      0.421D-02 0.555D-02-0.154D-01-0.259D-01 0.454D-01 0.319D-01
 Coeff:     -0.932D-01-0.289D+00 0.824D-01 0.125D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.16D-06 MaxDP=6.18D-04 DE=-1.25D-08 OVMax= 7.92D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  1.06D+00 -3.63D-02  7.75D-01  1.05D+00  7.10D-01
                    CP:  2.10D+00  1.81D+00  1.95D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.68D+00  1.78D+00  2.08D+00  1.79D+00
                    CP:  2.00D+00
 E= -2747.58920373097     Delta-E=       -0.000000011361 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58920373097     IErMin=17 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-09 BMatP= 4.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-06-0.215D-06-0.258D-03-0.194D-03-0.101D-02-0.176D-02
 Coeff-Com:  0.117D-01 0.429D-01-0.604D-03-0.134D+00 0.367D-01 0.147D+00
 Coeff-Com:  0.112D+00-0.432D+00-0.651D+00 0.212D+00 0.166D+01
 Coeff:      0.443D-06-0.215D-06-0.258D-03-0.194D-03-0.101D-02-0.176D-02
 Coeff:      0.117D-01 0.429D-01-0.604D-03-0.134D+00 0.367D-01 0.147D+00
 Coeff:      0.112D+00-0.432D+00-0.651D+00 0.212D+00 0.166D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.31D-06 MaxDP=5.48D-04 DE=-1.14D-08 OVMax= 1.23D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.72D-07    CP:  1.06D+00 -3.63D-02  7.75D-01  1.05D+00  7.09D-01
                    CP:  2.11D+00  1.82D+00  1.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00  1.82D+00  2.18D+00  2.13D+00
                    CP:  3.00D+00  2.56D+00
 E= -2747.58920374362     Delta-E=       -0.000000012654 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58920374362     IErMin=18 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-09 BMatP= 2.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05 0.540D-06-0.694D-04 0.969D-04 0.365D-04-0.112D-02
 Coeff-Com: -0.537D-03 0.497D-02 0.122D-01-0.112D-01-0.227D-01 0.569D-02
 Coeff-Com:  0.836D-01 0.116D+00-0.166D+00-0.828D+00 0.289D+00 0.152D+01
 Coeff:      0.188D-05 0.540D-06-0.694D-04 0.969D-04 0.365D-04-0.112D-02
 Coeff:     -0.537D-03 0.497D-02 0.122D-01-0.112D-01-0.227D-01 0.569D-02
 Coeff:      0.836D-01 0.116D+00-0.166D+00-0.828D+00 0.289D+00 0.152D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=4.30D-04 DE=-1.27D-08 OVMax= 1.16D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.79D-07    CP:  1.06D+00 -3.63D-02  7.75D-01  1.05D+00  7.09D-01
                    CP:  2.11D+00  1.82D+00  1.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.86D+00  2.22D+00  2.40D+00
                    CP:  3.00D+00  3.00D+00  2.83D+00
 E= -2747.58920375020     Delta-E=       -0.000000006577 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58920375020     IErMin=19 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.836D-07-0.529D-07 0.982D-04 0.298D-04 0.316D-03 0.694D-03
 Coeff-Com: -0.397D-02-0.152D-01-0.121D-02 0.461D-01-0.919D-02-0.492D-01
 Coeff-Com: -0.446D-01 0.137D+00 0.245D+00-0.632D-02-0.599D+00-0.144D+00
 Coeff-Com:  0.144D+01
 Coeff:     -0.836D-07-0.529D-07 0.982D-04 0.298D-04 0.316D-03 0.694D-03
 Coeff:     -0.397D-02-0.152D-01-0.121D-02 0.461D-01-0.919D-02-0.492D-01
 Coeff:     -0.446D-01 0.137D+00 0.245D+00-0.632D-02-0.599D+00-0.144D+00
 Coeff:      0.144D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=3.40D-04 DE=-6.58D-09 OVMax= 5.28D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.52D-07    CP:  1.06D+00 -3.63D-02  7.75D-01  1.05D+00  7.08D-01
                    CP:  2.11D+00  1.82D+00  1.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.80D+00  1.87D+00  2.24D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00
 E= -2747.58920375139     Delta-E=       -0.000000001187 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920375139     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.28D-11 BMatP= 2.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-06-0.191D-06 0.324D-04-0.182D-04 0.560D-04 0.452D-03
 Coeff-Com: -0.498D-03-0.407D-02-0.381D-02 0.119D-01 0.359D-02-0.102D-01
 Coeff-Com: -0.290D-01-0.641D-02 0.809D-01 0.215D+00-0.181D+00-0.409D+00
 Coeff-Com:  0.288D+00 0.104D+01
 Coeff:     -0.424D-06-0.191D-06 0.324D-04-0.182D-04 0.560D-04 0.452D-03
 Coeff:     -0.498D-03-0.407D-02-0.381D-02 0.119D-01 0.359D-02-0.102D-01
 Coeff:     -0.290D-01-0.641D-02 0.809D-01 0.215D+00-0.181D+00-0.409D+00
 Coeff:      0.288D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.47D-07 MaxDP=4.81D-05 DE=-1.19D-09 OVMax= 1.62D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58920375143     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 7.08D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920375143     IErMin=20 ErrMin= 7.08D-08
 ErrMax= 7.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-11 BMatP= 8.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-06-0.220D-04-0.205D-04-0.891D-04-0.394D-04 0.124D-02
 Coeff-Com:  0.362D-02-0.131D-02-0.112D-01 0.461D-02 0.135D-01 0.468D-02
 Coeff-Com: -0.517D-01-0.561D-01 0.890D-01 0.142D+00-0.112D+00-0.399D+00
 Coeff-Com:  0.384D+00 0.989D+00
 Coeff:     -0.103D-06-0.220D-04-0.205D-04-0.891D-04-0.394D-04 0.124D-02
 Coeff:      0.362D-02-0.131D-02-0.112D-01 0.461D-02 0.135D-01 0.468D-02
 Coeff:     -0.517D-01-0.561D-01 0.890D-01 0.142D+00-0.112D+00-0.399D+00
 Coeff:      0.384D+00 0.989D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=2.97D-05 DE=-4.82D-11 OVMax= 7.50D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.00D+00
 E= -2747.58920375142     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 3.03D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58920375143     IErMin=20 ErrMin= 3.03D-08
 ErrMax= 3.03D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-12 BMatP= 2.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.479D-05-0.236D-04-0.101D-03 0.383D-03 0.168D-02
 Coeff-Com:  0.588D-03-0.512D-02 0.265D-03 0.517D-02 0.710D-02-0.112D-01
 Coeff-Com: -0.307D-01-0.261D-01 0.779D-01 0.641D-01-0.179D+00-0.136D+00
 Coeff-Com:  0.278D+00 0.954D+00
 Coeff:     -0.135D-04 0.479D-05-0.236D-04-0.101D-03 0.383D-03 0.168D-02
 Coeff:      0.588D-03-0.512D-02 0.265D-03 0.517D-02 0.710D-02-0.112D-01
 Coeff:     -0.307D-01-0.261D-01 0.779D-01 0.641D-01-0.179D+00-0.136D+00
 Coeff:      0.278D+00 0.954D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.56D-07 MaxDP=2.26D-05 DE= 1.73D-11 OVMax= 2.67D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.21D-08    CP:  1.00D+00  1.39D+00
 E= -2747.58920375144     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920375144     IErMin=20 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-12 BMatP= 6.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.224D-05 0.576D-05-0.176D-04-0.939D-04-0.167D-03 0.323D-03
 Coeff-Com:  0.465D-03-0.579D-03-0.859D-03 0.968D-03 0.674D-02 0.265D-02
 Coeff-Com: -0.237D-01-0.946D-02 0.380D-01 0.441D-01-0.108D+00-0.158D+00
 Coeff-Com:  0.150D+00 0.106D+01
 Coeff:      0.224D-05 0.576D-05-0.176D-04-0.939D-04-0.167D-03 0.323D-03
 Coeff:      0.465D-03-0.579D-03-0.859D-03 0.968D-03 0.674D-02 0.265D-02
 Coeff:     -0.237D-01-0.946D-02 0.380D-01 0.441D-01-0.108D+00-0.158D+00
 Coeff:      0.150D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.77D-08 MaxDP=3.18D-06 DE=-2.27D-11 OVMax= 1.29D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.00D+00  1.45D+00  1.00D+00
 E= -2747.58920375150     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920375150     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-05-0.529D-05-0.699D-05 0.175D-04-0.212D-04-0.221D-04
 Coeff-Com:  0.598D-04 0.423D-04-0.267D-03 0.263D-03 0.134D-02 0.212D-02
 Coeff-Com: -0.518D-02-0.591D-02 0.202D-01 0.170D-01-0.476D-01-0.150D+00
 Coeff-Com:  0.652D-01 0.110D+01
 Coeff:     -0.151D-05-0.529D-05-0.699D-05 0.175D-04-0.212D-04-0.221D-04
 Coeff:      0.598D-04 0.423D-04-0.267D-03 0.263D-03 0.134D-02 0.212D-02
 Coeff:     -0.518D-02-0.591D-02 0.202D-01 0.170D-01-0.476D-01-0.150D+00
 Coeff:      0.652D-01 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.94D-08 MaxDP=7.80D-06 DE=-6.09D-11 OVMax= 7.28D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.54D-09    CP:  1.00D+00  1.41D+00  7.29D-01  1.84D+00
 E= -2747.58920375150     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.87D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920375150     IErMin=20 ErrMin= 1.87D-08
 ErrMax= 1.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-13 BMatP= 6.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D-05 0.221D-04 0.571D-04-0.102D-03-0.159D-03 0.170D-03
 Coeff-Com:  0.348D-03-0.250D-03-0.246D-02-0.125D-02 0.775D-02 0.552D-02
 Coeff-Com: -0.142D-01-0.211D-01 0.437D-01 0.706D-01-0.491D-01-0.468D+00
 Coeff-Com: -0.743D-01 0.150D+01
 Coeff:      0.625D-05 0.221D-04 0.571D-04-0.102D-03-0.159D-03 0.170D-03
 Coeff:      0.348D-03-0.250D-03-0.246D-02-0.125D-02 0.775D-02 0.552D-02
 Coeff:     -0.142D-01-0.211D-01 0.437D-01 0.706D-01-0.491D-01-0.468D+00
 Coeff:     -0.743D-01 0.150D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.63D-08 MaxDP=4.25D-06 DE=-9.09D-13 OVMax= 9.25D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.00D+00  1.32D+00  5.96D-01  2.31D+00  1.60D+00
 E= -2747.58920375152     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920375152     IErMin=20 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-13 BMatP= 4.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-04 0.348D-04 0.107D-04-0.477D-04-0.234D-04 0.120D-04
 Coeff-Com: -0.308D-04-0.857D-03-0.651D-03 0.865D-03 0.401D-02-0.144D-03
 Coeff-Com: -0.155D-01-0.230D-02 0.410D-01 0.863D-01-0.117D+00-0.763D+00
 Coeff-Com:  0.206D+00 0.156D+01
 Coeff:      0.139D-04 0.348D-04 0.107D-04-0.477D-04-0.234D-04 0.120D-04
 Coeff:     -0.308D-04-0.857D-03-0.651D-03 0.865D-03 0.401D-02-0.144D-03
 Coeff:     -0.155D-01-0.230D-02 0.410D-01 0.863D-01-0.117D+00-0.763D+00
 Coeff:      0.206D+00 0.156D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=6.76D-06 DE=-1.91D-11 OVMax= 1.12D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.47D-09    CP:  1.00D+00  1.23D+00  3.63D-01  3.00D+00  2.58D+00
                    CP:  1.97D+00
 E= -2747.58920375145     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 9.56D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58920375152     IErMin=20 ErrMin= 9.56D-09
 ErrMax= 9.56D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-13 BMatP= 2.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-04 0.398D-04 0.652D-04-0.941D-04-0.161D-03 0.452D-03
 Coeff-Com:  0.181D-02 0.234D-03-0.825D-02-0.194D-02 0.154D-01 0.101D-01
 Coeff-Com: -0.453D-01-0.441D-01 0.101D+00 0.392D+00-0.298D+00-0.133D+01
 Coeff-Com:  0.627D+00 0.158D+01
 Coeff:     -0.424D-04 0.398D-04 0.652D-04-0.941D-04-0.161D-03 0.452D-03
 Coeff:      0.181D-02 0.234D-03-0.825D-02-0.194D-02 0.154D-01 0.101D-01
 Coeff:     -0.453D-01-0.441D-01 0.101D+00 0.392D+00-0.298D+00-0.133D+01
 Coeff:      0.627D+00 0.158D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.39D-08 MaxDP=9.78D-06 DE= 7.37D-11 OVMax= 1.44D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00  1.11D+00 -2.19D-04  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.50D+00
 E= -2747.58920375153     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 2.64D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58920375153     IErMin=20 ErrMin= 2.64D-09
 ErrMax= 2.64D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-14 BMatP= 1.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-04-0.366D-05 0.307D-04 0.224D-04-0.759D-04 0.393D-04
 Coeff-Com:  0.207D-03 0.837D-03-0.140D-02-0.145D-02 0.499D-02 0.217D-02
 Coeff-Com: -0.106D-01-0.282D-01 0.276D-01 0.229D+00-0.654D-01-0.471D+00
 Coeff-Com:  0.474D-01 0.127D+01
 Coeff:     -0.180D-04-0.366D-05 0.307D-04 0.224D-04-0.759D-04 0.393D-04
 Coeff:      0.207D-03 0.837D-03-0.140D-02-0.145D-02 0.499D-02 0.217D-02
 Coeff:     -0.106D-01-0.282D-01 0.276D-01 0.229D+00-0.654D-01-0.471D+00
 Coeff:      0.474D-01 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.61D-06 DE=-8.64D-11 OVMax= 4.90D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.95D-09    CP:  1.00D+00  1.08D+00 -6.72D-02  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.38D+00
 E= -2747.58920375153     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.18D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58920375153     IErMin=20 ErrMin= 1.18D-09
 ErrMax= 1.18D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.32D-15 BMatP= 2.02D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.74D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.80D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.81D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.86D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.87D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.154D-04 0.472D-03-0.346D-03-0.971D-03 0.138D-02 0.291D-02
 Coeff-Com: -0.189D-02-0.172D-01-0.171D-01 0.112D+00 0.953D-01-0.237D+00
 Coeff-Com: -0.153D+00 0.441D+00 0.774D+00
 Coeff:     -0.154D-04 0.472D-03-0.346D-03-0.971D-03 0.138D-02 0.291D-02
 Coeff:     -0.189D-02-0.172D-01-0.171D-01 0.112D+00 0.953D-01-0.237D+00
 Coeff:     -0.153D+00 0.441D+00 0.774D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.44D-09 MaxDP=8.03D-07 DE= 6.37D-12 OVMax= 9.41D-08

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58920375     A.U. after   29 cycles
            NFock= 29  Conv=0.54D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739188185439D+03 PE=-9.637440798707D+03 EE= 2.585557065370D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:01:31 2021, MaxMem=  4294967296 cpu:      4108.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13706317D+03


 **** Warning!!: The largest beta MO coefficient is  0.13708232D+03

 Leave Link  801 at Mon Jul 26 21:01:31 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:01:32 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:01:32 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:05:56 2021, MaxMem=  4294967296 cpu:      4197.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.47D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-03 7.51D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-05 6.74D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-07 4.31D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-09 4.39D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-11 3.44D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-13 2.70D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.96D-15 3.94D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.26D-14 1.14D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:23:58 2021, MaxMem=  4294967296 cpu:     17288.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Mon Jul 26 21:24:07 2021, MaxMem=  4294967296 cpu:       135.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:24:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:27:39 2021, MaxMem=  4294967296 cpu:      3395.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.58538811D+00-2.42843284D+00-8.35171798D-01
 Polarizability= 1.80024269D+02 1.52764583D+00 1.52586192D+02
                -6.27038797D+00 1.95397032D+00 1.34980757D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000438779    0.000094859   -0.001011718
      2        6          -0.000663304   -0.000528136   -0.000879003
      3        6          -0.000497922   -0.000212978    0.000312912
      4        1           0.000052007    0.000067818    0.000223792
      5        1           0.000128892   -0.000263398    0.000711640
      6        1           0.000549288    0.000272304   -0.000024146
      7        7          -0.000249348    0.000150647    0.000273295
      8        1          -0.000047596    0.000584958    0.000752263
      9        1           0.000236640    0.000461230   -0.000395483
     10        1          -0.000064102   -0.000001017   -0.000211690
     11        8           0.000245454   -0.000225187    0.000231640
     12        1          -0.000301175    0.000145035   -0.000490775
     13        8          -0.000670710   -0.000307361   -0.000250947
     14        1           0.000039394    0.000072545   -0.000064815
     15        6          -0.000021461   -0.000219727   -0.000060327
     16        8           0.000382996    0.000169450    0.000074772
     17        1           0.000162783   -0.000002003    0.000408867
     18        1           0.000007652    0.000134814   -0.000038541
     19        1           0.000112616    0.000051623   -0.000142730
     20        6          -0.000096078    0.000359688    0.000096342
     21        1           0.000100734    0.000040065   -0.000305976
     22        7           0.000042618   -0.000142241    0.000019596
     23        6          -0.000045600   -0.000347837    0.000095600
     24        1          -0.000093512   -0.000048746    0.000293776
     25        8           0.000148740    0.000032569    0.000122081
     26        1           0.000063832    0.000035225   -0.000176583
     27       29           0.000143692   -0.000175361    0.000415047
     28       17          -0.000105308   -0.000198839    0.000021110
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001011718 RMS     0.000311500
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 21:27:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000957205 RMS     0.000346035
 Search for a local minimum.
 Step number  12 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .34603D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  1  0  1  1  1  1  1  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.63286.
 Iteration  1 RMS(Cart)=  0.10664650 RMS(Int)=  0.00284578
 Iteration  2 RMS(Cart)=  0.00607460 RMS(Int)=  0.00014811
 Iteration  3 RMS(Cart)=  0.00001381 RMS(Int)=  0.00014792
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014792
 ITry= 1 IFail=0 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86660   0.00081  -0.00166   0.00000  -0.00166   2.86494
    R2        2.45934   0.00020   0.00114   0.00000   0.00114   2.46048
    R3        2.30426   0.00009  -0.00010   0.00000  -0.00011   2.30415
    R4        2.87242   0.00021   0.00290   0.00000   0.00287   2.87529
    R5        2.77717  -0.00006  -0.00169   0.00000  -0.00168   2.77549
    R6        2.05827  -0.00041  -0.00066   0.00000  -0.00070   2.05757
    R7        2.04850   0.00014   0.00014   0.00000   0.00014   2.04864
    R8        2.05061   0.00069  -0.00017   0.00000  -0.00017   2.05044
    R9        2.05450  -0.00047  -0.00164   0.00000  -0.00164   2.05285
   R10        4.04532   0.00030   0.00971   0.00000   0.00975   4.05507
   R11        1.91513  -0.00056  -0.00045   0.00000  -0.00045   1.91468
   R12        1.90803  -0.00001  -0.00036   0.00000  -0.00036   1.90767
   R13        3.82944  -0.00001  -0.00722   0.00000  -0.00720   3.82224
   R14        1.81334   0.00018   0.00053   0.00000   0.00053   1.81387
   R15        3.90657   0.00074   0.00395   0.00000   0.00394   3.91051
   R16        2.05222   0.00000   0.00011   0.00000   0.00011   2.05233
   R17        2.04893   0.00009  -0.00010   0.00000  -0.00010   2.04882
   R18        2.05264  -0.00005  -0.00031   0.00000  -0.00031   2.05233
   R19        2.87901   0.00021  -0.00022   0.00000  -0.00022   2.87879
   R20        2.28801  -0.00034   0.00065   0.00000   0.00065   2.28865
   R21        1.90898  -0.00022  -0.00013   0.00000  -0.00013   1.90885
   R22        2.87573   0.00014  -0.00032   0.00000  -0.00032   2.87542
   R23        2.47959   0.00030  -0.00060   0.00000  -0.00060   2.47898
   R24        1.91286   0.00013   0.00048   0.00000   0.00048   1.91334
   R25        2.77778   0.00050   0.00110   0.00000   0.00110   2.77887
   R26        3.81765   0.00047  -0.00151   0.00000  -0.00151   3.81614
   R27        2.05681   0.00000  -0.00008   0.00000  -0.00008   2.05673
   R28        1.81213  -0.00019  -0.00008   0.00000  -0.00008   1.81205
   R29        4.30832  -0.00022   0.00242   0.00000   0.00242   4.31075
    A1        2.10381   0.00030  -0.00801   0.00000  -0.00823   2.09559
    A2        2.10183  -0.00012   0.00703   0.00000   0.00746   2.10929
    A3        2.07641  -0.00016   0.00103   0.00000   0.00081   2.07722
    A4        2.01300   0.00045  -0.00563   0.00000  -0.00582   2.00718
    A5        1.85597   0.00001   0.00522   0.00000   0.00554   1.86151
    A6        1.81320   0.00044   0.00612   0.00000   0.00612   1.81933
    A7        1.99054  -0.00054  -0.00893   0.00000  -0.00903   1.98151
    A8        1.87353  -0.00065  -0.00091   0.00000  -0.00096   1.87258
    A9        1.90179   0.00013  -0.00141   0.00000  -0.00139   1.90040
   A10        1.95000   0.00016  -0.00578   0.00000  -0.00582   1.94418
   A11        1.95118  -0.00053   0.00673   0.00000   0.00674   1.95792
   A12        1.89638  -0.00025   0.00183   0.00000   0.00184   1.89822
   A13        1.85875   0.00020   0.00296   0.00000   0.00297   1.86172
   A14        1.66943  -0.00018  -0.00861   0.00000  -0.00863   1.66080
   A15        1.90278   0.00029  -0.00400   0.00000  -0.00399   1.89879
   A16        2.44778   0.00003  -0.00696   0.00000  -0.00691   2.44088
   A17        1.61954   0.00000   0.01779   0.00000   0.01779   1.63733
   A18        1.92201   0.00022   0.00000   0.00000  -0.00011   1.92191
   A19        1.92713  -0.00027  -0.00034   0.00000  -0.00039   1.92674
   A20        1.93917   0.00035   0.01147   0.00000   0.01190   1.95107
   A21        1.85510   0.00005   0.00022   0.00000   0.00025   1.85535
   A22        1.88978  -0.00052  -0.02252   0.00000  -0.02261   1.86718
   A23        1.92847   0.00015   0.00993   0.00000   0.00979   1.93825
   A24        1.98296   0.00030  -0.00340   0.00000  -0.00340   1.97956
   A25        1.99609   0.00005  -0.00195   0.00000  -0.00132   1.99477
   A26        1.86126   0.00000   0.00022   0.00000   0.00022   1.86148
   A27        1.89982  -0.00004   0.00085   0.00000   0.00085   1.90067
   A28        1.95564   0.00001  -0.00311   0.00000  -0.00311   1.95254
   A29        1.89533  -0.00004   0.00049   0.00000   0.00049   1.89582
   A30        1.90539  -0.00018   0.00005   0.00000   0.00005   1.90544
   A31        1.94372   0.00024   0.00153   0.00000   0.00153   1.94525
   A32        2.12869  -0.00028  -0.00157   0.00000  -0.00157   2.12713
   A33        2.08295  -0.00035  -0.00130   0.00000  -0.00130   2.08165
   A34        2.07083   0.00062   0.00289   0.00000   0.00289   2.07372
   A35        1.85789   0.00008  -0.00021   0.00000  -0.00020   1.85769
   A36        1.90991  -0.00080  -0.00205   0.00000  -0.00204   1.90787
   A37        1.93194   0.00020   0.00222   0.00000   0.00225   1.93419
   A38        1.91782   0.00041   0.00317   0.00000   0.00315   1.92098
   A39        1.87143  -0.00030   0.00832   0.00000   0.00831   1.87974
   A40        1.97112   0.00040  -0.01068   0.00000  -0.01068   1.96045
   A41        1.99498   0.00045  -0.00064   0.00000  -0.00064   1.99434
   A42        1.96612  -0.00038   0.00365   0.00000   0.00364   1.96977
   A43        1.91278   0.00004  -0.00003   0.00000  -0.00003   1.91275
   A44        1.88084   0.00033  -0.00164   0.00000  -0.00164   1.87920
   A45        1.83137  -0.00038   0.00137   0.00000   0.00137   1.83273
   A46        1.86903  -0.00009  -0.00306   0.00000  -0.00306   1.86597
   A47        1.97956   0.00044   0.00356   0.00000   0.00356   1.98312
   A48        1.38822  -0.00005  -0.00068   0.00000  -0.00082   1.38739
   A49        1.68157  -0.00009   0.00693   0.00000   0.00571   1.68728
   A50        1.55968   0.00078   0.01927   0.00000   0.01910   1.57878
   A51        2.79027  -0.00041  -0.06368   0.00000  -0.06361   2.72667
   A52        1.66177  -0.00034   0.00120   0.00000   0.00068   1.66244
   A53        2.94790   0.00072   0.01859   0.00000   0.01828   2.96618
   A54        3.19939   0.00077   0.06147   0.00000   0.06166   3.26105
    D1        0.56430   0.00068   0.09261   0.00000   0.09262   0.65692
    D2        2.78950   0.00030   0.08096   0.00000   0.08094   2.87044
    D3       -1.51951  -0.00024   0.08469   0.00000   0.08471  -1.43479
    D4       -2.62882   0.00096   0.09364   0.00000   0.09368  -2.53514
    D5       -0.40362   0.00057   0.08198   0.00000   0.08200  -0.32162
    D6        1.57055   0.00004   0.08572   0.00000   0.08577   1.65633
    D7       -0.10445   0.00057   0.04148   0.00000   0.04151  -0.06294
    D8        3.08793   0.00029   0.04030   0.00000   0.04027   3.12820
    D9        0.06921  -0.00034  -0.07015   0.00000  -0.07019  -0.00098
   D10       -3.12312  -0.00005  -0.06940   0.00000  -0.06941   3.09066
   D11        3.10266  -0.00007   0.01285   0.00000   0.01291   3.11557
   D12        1.00708   0.00006   0.01510   0.00000   0.01517   1.02225
   D13       -1.13081  -0.00005   0.01965   0.00000   0.01971  -1.11110
   D14        0.94692   0.00001   0.01789   0.00000   0.01782   0.96474
   D15       -1.14866   0.00013   0.02014   0.00000   0.02007  -1.12859
   D16        2.99663   0.00002   0.02468   0.00000   0.02462   3.02125
   D17       -1.56375  -0.00010  -0.02804   0.00000  -0.02799  -1.59174
   D18        2.67611  -0.00013  -0.02810   0.00000  -0.02799   2.64812
   D19        0.53000  -0.00038  -0.04888   0.00000  -0.04871   0.48129
   D20        0.67472   0.00011  -0.03769   0.00000  -0.03773   0.63699
   D21       -1.36860   0.00008  -0.03776   0.00000  -0.03774  -1.40634
   D22        2.76847  -0.00017  -0.05854   0.00000  -0.05845   2.71002
   D23        2.78719  -0.00032  -0.03693   0.00000  -0.03700   2.75019
   D24        0.74387  -0.00034  -0.03700   0.00000  -0.03700   0.70687
   D25       -1.40225  -0.00060  -0.05778   0.00000  -0.05772  -1.45997
   D26       -0.41340   0.00019   0.01578   0.00000   0.01562  -0.39778
   D27        2.38044  -0.00020  -0.05091   0.00000  -0.05091   2.32952
   D28        1.69940   0.00033   0.00808   0.00000   0.00805   1.70745
   D29       -1.78995  -0.00005  -0.05860   0.00000  -0.05848  -1.84843
   D30       -2.55875   0.00018   0.00067   0.00000   0.00060  -2.55815
   D31        0.23509  -0.00021  -0.06601   0.00000  -0.06593   0.16916
   D32        0.19802   0.00001   0.02858   0.00000   0.02874   0.22676
   D33       -3.00137  -0.00077  -0.03289   0.00000  -0.03292  -3.03429
   D34       -1.19474   0.00015  -0.02080   0.00000  -0.02108  -1.21582
   D35       -1.13604   0.00015  -0.00677   0.00000  -0.00677  -1.14281
   D36        2.99255  -0.00035  -0.00701   0.00000  -0.00701   2.98554
   D37        0.91367  -0.00002  -0.00546   0.00000  -0.00546   0.90820
   D38        3.08937   0.00026  -0.00519   0.00000  -0.00519   3.08417
   D39        0.93477  -0.00023  -0.00543   0.00000  -0.00543   0.92934
   D40       -1.14411   0.00010  -0.00389   0.00000  -0.00389  -1.14800
   D41        0.99668   0.00028  -0.00680   0.00000  -0.00680   0.98988
   D42       -1.15792  -0.00022  -0.00703   0.00000  -0.00703  -1.16495
   D43        3.04639   0.00011  -0.00549   0.00000  -0.00549   3.04089
   D44       -2.51860  -0.00011   0.01090   0.00000   0.01090  -2.50770
   D45       -0.31873  -0.00002   0.01393   0.00000   0.01393  -0.30480
   D46        1.66877  -0.00016   0.01038   0.00000   0.01038   1.67914
   D47        0.66384   0.00016   0.01029   0.00000   0.01029   0.67413
   D48        2.86371   0.00025   0.01331   0.00000   0.01331   2.87703
   D49       -1.43198   0.00011   0.00976   0.00000   0.00976  -1.42222
   D50        3.12329   0.00022   0.00038   0.00000   0.00038   3.12367
   D51       -0.05806  -0.00004   0.00097   0.00000   0.00097  -0.05709
   D52       -1.32530   0.00006   0.01467   0.00000   0.01466  -1.31064
   D53        2.74109  -0.00051   0.01415   0.00000   0.01414   2.75523
   D54        0.77887  -0.00018   0.01478   0.00000   0.01478   0.79365
   D55        0.70876  -0.00008   0.01504   0.00000   0.01504   0.72380
   D56       -1.50803  -0.00064   0.01452   0.00000   0.01452  -1.49351
   D57        2.81293  -0.00032   0.01515   0.00000   0.01516   2.82809
   D58        2.79737   0.00010   0.02072   0.00000   0.02073   2.81809
   D59        0.58057  -0.00047   0.02020   0.00000   0.02021   0.60078
   D60       -1.38165  -0.00014   0.02083   0.00000   0.02084  -1.36080
   D61        2.05411  -0.00035  -0.08960   0.00000  -0.08966   1.96445
   D62       -0.74482  -0.00004  -0.02906   0.00000  -0.02901  -0.77383
   D63        0.03437  -0.00037  -0.09535   0.00000  -0.09539  -0.06101
   D64       -2.76455  -0.00007  -0.03480   0.00000  -0.03474  -2.79929
   D65       -2.08075  -0.00094  -0.09828   0.00000  -0.09834  -2.17908
   D66        1.40351  -0.00063  -0.03774   0.00000  -0.03769   1.36582
         Item               Value     Threshold  Converged?
 Maximum Force            0.000957     0.000450     NO 
 RMS     Force            0.000346     0.000300     NO 
 Maximum Displacement     0.381929     0.001800     NO 
 RMS     Displacement     0.107144     0.001200     NO 
 Predicted change in Energy=-4.399649D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:27:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.261456   -0.772134   -0.963281
      2          6           0       -2.937830    0.297159   -0.128073
      3          6           0       -4.117215   -0.186140    0.702925
      4          1           0       -4.506797    0.646902    1.276966
      5          1           0       -3.822246   -0.974295    1.387853
      6          1           0       -4.933978   -0.547463    0.084506
      7          7           0       -1.883591    0.939208    0.667856
      8          1           0       -3.283202    1.028114   -0.857423
      9          1           0       -1.787390    0.470961    1.561208
     10          1           0       -2.131960    1.895610    0.874481
     11          8           0       -2.973267   -1.699264   -1.536899
     12          1           0       -3.907990   -1.648771   -1.324598
     13          8           0       -1.057046   -0.749524   -1.151931
     14          1           0        4.755627   -0.698409   -0.115303
     15          6           0        3.893685   -0.692467   -0.775994
     16          8           0        0.954830   -0.411217    1.307502
     17          1           0        1.916499    1.010641   -1.836008
     18          1           0        4.217278   -0.236410   -1.704848
     19          1           0        3.597935   -1.717829   -0.977654
     20          6           0        2.141795   -0.468984    1.073950
     21          1           0        1.474065   -0.539083   -1.671944
     22          7           0        1.643484    0.315430   -1.155944
     23          6           0        2.740135    0.116499   -0.196672
     24          1           0        3.862774   -1.028586    1.685193
     25          8           0        2.943986   -1.011150    1.959060
     26          1           0        3.094696    1.105233    0.088378
     27         29           0       -0.083606    0.837793   -0.249120
     28         17           0        0.499966    3.019775    0.070314
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516061   0.000000
     3  C    2.561928   1.521540   0.000000
     4  H    3.474755   2.134973   1.084092   0.000000
     5  H    2.829270   2.167214   1.085044   1.763288   0.000000
     6  H    2.879360   2.177885   1.086324   1.740963   1.765459
     7  N    2.394177   1.468724   2.501342   2.708812   2.817494
     8  H    2.072694   1.088820   2.145851   2.489603   3.056382
     9  H    2.853606   2.051192   2.568368   2.739876   2.501891
    10  H    3.242066   2.051728   2.881727   2.713137   3.370011
    11  O    1.302031   2.443717   2.935128   3.971655   3.130579
    12  H    1.900031   2.481839   2.508768   3.520911   2.796366
    13  O    1.219305   2.383522   3.622503   4.444134   3.761297
    14  H    7.068519   7.757616   8.925203   9.462598   8.712950
    15  C    6.158505   6.933164   8.161990   8.750808   8.018557
    16  O    3.953633   4.208975   5.112907   5.563265   4.810818
    17  H    4.625500   5.195249   6.654635   7.147142   6.875060
    18  H    6.543005   7.346189   8.675464   9.261800   8.645416
    19  H    5.935235   6.891893   8.043256   8.738532   7.823526
    20  C    4.861155   5.275834   6.276373   6.744641   5.993635
    21  H    3.809283   4.748437   6.084980   6.772986   6.132103
    22  N    4.058136   4.695241   6.073929   6.622301   6.165103
    23  C    5.137438   5.681252   6.922724   7.414239   6.838523
    24  H    6.677303   7.161965   8.084231   8.545386   7.690962
    25  O    5.974432   6.376798   7.219354   7.663456   6.790401
    26  H    5.772249   6.090255   7.352344   7.707496   7.338744
    27  Cu   2.800879   2.907496   4.269055   4.682947   4.465509
    28  Cl   4.803367   4.389811   5.656540   5.670468   6.030756
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.443160   0.000000
     8  H    2.468752   2.072026   0.000000
     9  H    3.621996   1.013206   2.897869   0.000000
    10  H    3.800522   1.009497   2.253308   1.618625   0.000000
    11  O    2.792847   3.606921   2.827780   3.964146   4.409725
    12  H    2.061821   3.842616   2.788247   4.161500   4.533527
    13  O    4.074336   2.616604   2.864001   3.063349   3.501216
    14  H    9.692841   6.882903   8.255567   6.854866   7.426134
    15  C    8.870689   6.174462   7.380700   6.252255   6.762441
    16  O    6.016008   3.207714   4.971869   2.891778   3.877787
    17  H    7.283207   4.551387   5.291014   5.054812   4.951762
    18  H    9.329739   6.650745   7.653388   6.871938   7.177135
    19  H    8.677067   6.309888   7.409771   6.343371   7.022752
    20  C    7.145049   4.283882   5.949965   4.069326   4.888361
    21  H    6.644412   4.351306   5.074558   4.702186   5.041371
    22  N    6.748800   4.019403   4.986909   4.379269   4.568760
    23  C    7.707913   4.775259   6.127660   4.869730   5.296217
    24  H    8.954135   6.158563   7.858745   5.847082   6.719004
    25  O    8.111183   5.364383   7.132254   4.974019   5.949016
    26  H    8.197013   5.014648   6.448106   5.138705   5.344210
    27  Cu   5.055329   2.022641   3.262464   2.512913   2.564607
    28  Cl   6.500241   3.219807   4.374902   3.735132   2.972787
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959859   0.000000
    13  O    2.173042   2.994385   0.000000
    14  H    7.922023   8.799082   5.904606   0.000000
    15  C    6.981951   7.879188   4.965311   1.086044   0.000000
    16  O    5.017931   5.666260   3.195451   4.068527   3.613436
    17  H    5.598470   6.423292   3.522515   3.733942   2.816641
    18  H    7.339761   8.255866   5.327992   1.740665   1.084191
    19  H    6.594983   7.514256   4.757818   1.767234   1.086048
    20  C    5.873157   6.613987   3.907151   2.880812   2.557607
    21  H    4.598154   5.506230   2.592532   3.635542   2.584727
    22  N    5.051584   5.891128   2.902930   3.434565   2.494719
    23  C    6.142977   6.970362   4.010124   2.175524   1.523390
    24  H    7.587038   8.356330   5.686104   2.036661   2.484224
    25  O    6.907179   7.624864   5.074935   2.771792   2.912732
    26  H    6.879455   7.656281   4.713327   2.460347   2.148778
    27  Cu   4.055265   4.686743   2.069354   5.078976   4.293965
    28  Cl   6.075838   6.570477   4.257438   5.654202   5.100422
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.581639   0.000000
    18  H    4.443914   2.620290   0.000000
    19  H    3.730305   3.317912   1.762667   0.000000
    20  C    1.211102   3.272293   3.476124   2.808743   0.000000
    21  H    3.027053   1.619972   2.760056   2.526322   2.826784
    22  N    2.659102   1.010120   2.688911   2.825917   2.415790
    23  C    2.393394   2.040904   2.140349   2.170371   1.521604
    24  H    2.996654   4.510575   3.499370   2.763322   1.910116
    25  O    2.177427   4.421075   3.955467   3.090524   1.311821
    26  H    2.892215   2.258397   2.505166   3.059306   2.087470
    27  Cu   2.249766   2.559006   4.665904   4.540453   2.900101
    28  Cl   3.675492   3.110828   5.250938   5.756782   3.984260
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012497   0.000000
    23  C    2.051621   1.470517   0.000000
    24  H    4.149206   3.847556   2.472439   0.000000
    25  O    3.945593   3.626895   2.441378   0.958895   0.000000
    26  H    2.903266   2.068367   1.088376   2.773616   2.828646
    27  Cu   2.519237   2.019414   2.914880   4.774814   4.178631
    28  Cl   4.080417   3.181953   3.676772   5.505047   5.078283
                   26         27         28
    26  H    0.000000
    27  Cu   3.207340   0.000000
    28  Cl   3.224658   2.281149   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.359574   -1.067716   -0.570135
      2          6           0       -2.921185    0.128185    0.173407
      3          6           0       -4.038676   -0.191765    1.155205
      4          1           0       -4.346261    0.723926    1.647300
      5          1           0       -3.712217   -0.900444    1.909208
      6          1           0       -4.919227   -0.589701    0.658844
      7          7           0       -1.778616    0.815624    0.789130
      8          1           0       -3.303769    0.776932   -0.612905
      9          1           0       -1.620277    0.459358    1.724326
     10          1           0       -1.973810    1.800871    0.890477
     11          8           0       -3.151650   -2.025598   -0.957901
     12          1           0       -4.061538   -1.905609   -0.676769
     13          8           0       -1.176553   -1.124775   -0.859806
     14          1           0        4.703245   -1.213046   -0.326364
     15          6           0        3.786937   -1.250241   -0.908162
     16          8           0        1.055865   -0.573721    1.359102
     17          1           0        1.784996    0.395927   -2.010808
     18          1           0        4.042907   -0.929954   -1.911838
     19          1           0        3.438497   -2.278010   -0.950366
     20          6           0        2.214708   -0.715267    1.036896
     21          1           0        1.304417   -1.098750   -1.611692
     22          7           0        1.548906   -0.194956   -1.226293
     23          6           0        2.718480   -0.322372   -0.344092
     24          1           0        3.962226   -1.272734    1.569768
     25          8           0        3.072485   -1.178510    1.914677
     26          1           0        3.131556    0.676851   -0.219658
     27         29           0       -0.071596    0.516588   -0.253815
     28         17           0        0.614599    2.692032   -0.268590
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7501495      0.3325412      0.2881859
 Leave Link  202 at Mon Jul 26 21:27:39 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8340934401 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2158
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.34D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    292.608 Ang**2
 GePol: Cavity volume                                =    303.854 Ang**3
 Leave Link  301 at Mon Jul 26 21:27:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.94D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.48D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:27:40 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:27:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.000518    0.002939   -0.002625 Ang=  -0.46 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999967    0.004367   -0.004547    0.005214 Ang=   0.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.67D-01
 Max alpha theta=  6.341 degrees.
 Max  beta theta=  6.328 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Mon Jul 26 21:27:41 2021, MaxMem=  4294967296 cpu:        15.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13970892.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    125.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   1109    839.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for    316.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.05D-10 for   1809   1782.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    126.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.63D-15 for   1559    825.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    134.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.44D-16 for   2158    130.
 E= -2747.58951649310    
 DIIS: error= 1.08D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58951649310     IErMin= 1 ErrMin= 1.08D-03
 ErrMax= 1.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 1.78D-03
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.836 Goal=   None    Shift=    0.000
 Gap=   228.935 Goal=   None    Shift=    0.000
 GapD=  103.836 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.86D-04 MaxDP=8.97D-02              OVMax= 2.27D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.62D-04    CP:  1.00D+00
 E= -2747.58958553942     Delta-E=       -0.000069046320 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58958553942     IErMin= 2 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-05 BMatP= 1.78D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com:  0.735D-01 0.927D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.734D-01 0.927D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.08D-04 MaxDP=1.42D-02 DE=-6.90D-05 OVMax= 1.56D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.73D-05    CP:  1.00D+00  9.99D-01
 E= -2747.58958739822     Delta-E=       -0.000001858793 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58958739822     IErMin= 3 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-05 BMatP= 8.75D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
 Coeff-Com: -0.339D-02 0.496D+00 0.508D+00
 Coeff-En:   0.000D+00 0.469D+00 0.531D+00
 Coeff:     -0.338D-02 0.496D+00 0.508D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.75D-05 MaxDP=1.07D-02 DE=-1.86D-06 OVMax= 7.81D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  1.00D+00  1.04D+00  3.89D-01
 E= -2747.58960139452     Delta-E=       -0.000013996309 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58960139452     IErMin= 4 ErrMin= 2.46D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 8.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-02 0.210D+00 0.232D+00 0.561D+00
 Coeff:     -0.270D-02 0.210D+00 0.232D+00 0.561D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.46D-03 DE=-1.40D-05 OVMax= 8.96D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.00D+00  1.03D+00  5.43D-01  5.77D-01
 E= -2747.58960150945     Delta-E=       -0.000000114924 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58960150945     IErMin= 5 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-03-0.491D-02 0.546D-02 0.292D+00 0.708D+00
 Coeff:     -0.537D-03-0.491D-02 0.546D-02 0.292D+00 0.708D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.78D-06 MaxDP=9.68D-04 DE=-1.15D-07 OVMax= 3.11D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  1.00D+00  1.04D+00  4.90D-01  7.81D-01  6.73D-01
 E= -2747.58960153199     Delta-E=       -0.000000022544 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58960153199     IErMin= 6 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-04-0.278D-01-0.250D-01 0.690D-01 0.319D+00 0.665D+00
 Coeff:      0.736D-04-0.278D-01-0.250D-01 0.690D-01 0.319D+00 0.665D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=2.19D-04 DE=-2.25D-08 OVMax= 1.43D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.25D-07    CP:  1.00D+00  1.04D+00  4.99D-01  7.75D-01  7.54D-01
                    CP:  8.71D-01
 E= -2747.58960153606     Delta-E=       -0.000000004064 Rises=F Damp=F
 DIIS: error= 8.04D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58960153606     IErMin= 7 ErrMin= 8.04D-07
 ErrMax= 8.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-10 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04-0.426D-02-0.413D-02-0.394D-02 0.116D-01 0.107D+00
 Coeff-Com:  0.894D+00
 Coeff:      0.390D-04-0.426D-02-0.413D-02-0.394D-02 0.116D-01 0.107D+00
 Coeff:      0.894D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.14D-07 MaxDP=6.12D-05 DE=-4.06D-09 OVMax= 1.34D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.58D-07    CP:  1.00D+00  1.04D+00  4.99D-01  7.81D-01  7.73D-01
                    CP:  8.75D-01  1.24D+00
 E= -2747.58960153681     Delta-E=       -0.000000000752 Rises=F Damp=F
 DIIS: error= 7.16D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58960153681     IErMin= 8 ErrMin= 7.16D-07
 ErrMax= 7.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 7.79D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.399D-05 0.276D-02 0.236D-02-0.120D-01-0.484D-01-0.635D-01
 Coeff-Com:  0.345D+00 0.774D+00
 Coeff:      0.399D-05 0.276D-02 0.236D-02-0.120D-01-0.484D-01-0.635D-01
 Coeff:      0.345D+00 0.774D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.02D-07 MaxDP=6.86D-05 DE=-7.52D-10 OVMax= 1.20D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.00D+00  1.04D+00  4.99D-01  7.83D-01  7.79D-01
                    CP:  8.76D-01  1.50D+00  1.61D+00
 E= -2747.58960153747     Delta-E=       -0.000000000662 Rises=F Damp=F
 DIIS: error= 6.39D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58960153747     IErMin= 9 ErrMin= 6.39D-07
 ErrMax= 6.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.191D-04 0.296D-02 0.274D-02-0.376D-06-0.205D-01-0.639D-01
 Coeff-Com: -0.353D+00 0.164D+00 0.127D+01
 Coeff:     -0.191D-04 0.296D-02 0.274D-02-0.376D-06-0.205D-01-0.639D-01
 Coeff:     -0.353D+00 0.164D+00 0.127D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.14D-07 MaxDP=1.21D-04 DE=-6.62D-10 OVMax= 2.01D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.86D-08    CP:  1.00D+00  1.04D+00  4.99D-01  7.90D-01  7.92D-01
                    CP:  8.40D-01  1.83D+00  2.83D+00  2.38D+00
 E= -2747.58960153819     Delta-E=       -0.000000000724 Rises=F Damp=F
 DIIS: error= 5.06D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58960153819     IErMin=10 ErrMin= 5.06D-07
 ErrMax= 5.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 3.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.837D-05-0.208D-02-0.179D-02 0.120D-01 0.434D-01 0.517D-01
 Coeff-Com: -0.441D+00-0.805D+00 0.321D+00 0.182D+01
 Coeff:     -0.837D-05-0.208D-02-0.179D-02 0.120D-01 0.434D-01 0.517D-01
 Coeff:     -0.441D+00-0.805D+00 0.321D+00 0.182D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.31D-04 DE=-7.24D-10 OVMax= 3.78D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.81D-07    CP:  1.00D+00  1.04D+00  4.99D-01  8.03D-01  8.19D-01
                    CP:  7.46D-01  2.36D+00  3.00D+00  3.00D+00  2.74D+00
 E= -2747.58960153926     Delta-E=       -0.000000001064 Rises=F Damp=F
 DIIS: error= 2.54D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58960153926     IErMin=11 ErrMin= 2.54D-07
 ErrMax= 2.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-11 BMatP= 1.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.364D-02-0.329D-02 0.540D-02 0.434D-01 0.777D-01
 Coeff-Com:  0.469D-01-0.579D+00-0.794D+00 0.994D+00 0.121D+01
 Coeff:      0.103D-04-0.364D-02-0.329D-02 0.540D-02 0.434D-01 0.777D-01
 Coeff:      0.469D-01-0.579D+00-0.794D+00 0.994D+00 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.60D-06 MaxDP=2.16D-04 DE=-1.06D-09 OVMax= 3.36D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.03D-07    CP:  1.00D+00  1.04D+00  4.99D-01  8.12D-01  8.45D-01
                    CP:  6.56D-01  2.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00
 E= -2747.58960153961     Delta-E=       -0.000000000353 Rises=F Damp=F
 DIIS: error= 7.88D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58960153961     IErMin=12 ErrMin= 7.88D-08
 ErrMax= 7.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 8.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.294D-05-0.158D-03-0.128D-03-0.191D-02-0.322D-04-0.736D-03
 Coeff-Com:  0.861D-01 0.493D-01-0.147D+00-0.189D+00 0.167D+00 0.104D+01
 Coeff:      0.294D-05-0.158D-03-0.128D-03-0.191D-02-0.322D-04-0.736D-03
 Coeff:      0.861D-01 0.493D-01-0.147D+00-0.189D+00 0.167D+00 0.104D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=4.12D-05 DE=-3.53D-10 OVMax= 6.29D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.05D-08    CP:  1.00D+00  1.04D+00  5.00D-01  8.14D-01  8.52D-01
                    CP:  6.35D-01  2.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.23D+00  1.36D+00
 E= -2747.58960153968     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 4.06D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58960153968     IErMin=13 ErrMin= 4.06D-08
 ErrMax= 4.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-05 0.785D-03 0.731D-03-0.197D-02-0.942D-02-0.184D-01
 Coeff-Com:  0.197D-01 0.145D+00 0.139D+00-0.302D+00-0.217D+00 0.387D+00
 Coeff-Com:  0.856D+00
 Coeff:     -0.127D-05 0.785D-03 0.731D-03-0.197D-02-0.942D-02-0.184D-01
 Coeff:      0.197D-01 0.145D+00 0.139D+00-0.302D+00-0.217D+00 0.387D+00
 Coeff:      0.856D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.52D-05 DE=-6.55D-11 OVMax= 1.73D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.51D-08    CP:  1.00D+00  1.04D+00  5.00D-01  8.14D-01  8.54D-01
                    CP:  6.24D-01  2.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.31D+00  1.52D+00  1.49D+00
 E= -2747.58960153959     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58960153968     IErMin=14 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-13 BMatP= 2.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-06-0.307D-04-0.264D-04 0.332D-03 0.832D-03 0.101D-02
 Coeff-Com: -0.141D-01-0.184D-01 0.142D-01 0.480D-01-0.106D-01-0.175D+00
 Coeff-Com: -0.443D-01 0.120D+01
 Coeff:     -0.345D-06-0.307D-04-0.264D-04 0.332D-03 0.832D-03 0.101D-02
 Coeff:     -0.141D-01-0.184D-01 0.142D-01 0.480D-01-0.106D-01-0.175D+00
 Coeff:     -0.443D-01 0.120D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.28D-08 MaxDP=6.41D-06 DE= 8.37D-11 OVMax= 9.21D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.46D-09    CP:  1.00D+00  1.04D+00  5.00D-01  8.14D-01  8.55D-01
                    CP:  6.20D-01  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  1.60D+00  1.83D+00  1.73D+00
 E= -2747.58960153961     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.95D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58960153968     IErMin=15 ErrMin= 2.95D-08
 ErrMax= 2.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-13 BMatP= 8.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-06-0.342D-03-0.316D-03 0.890D-03 0.434D-02 0.797D-02
 Coeff-Com: -0.122D-01-0.660D-01-0.551D-01 0.142D+00 0.880D-01-0.224D+00
 Coeff-Com: -0.374D+00 0.397D+00 0.109D+01
 Coeff:      0.416D-06-0.342D-03-0.316D-03 0.890D-03 0.434D-02 0.797D-02
 Coeff:     -0.122D-01-0.660D-01-0.551D-01 0.142D+00 0.880D-01-0.224D+00
 Coeff:     -0.374D+00 0.397D+00 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.83D-08 MaxDP=5.73D-06 DE=-1.27D-11 OVMax= 8.81D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.60D-09    CP:  1.00D+00  1.04D+00  5.00D-01  8.15D-01  8.56D-01
                    CP:  6.16D-01  2.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  1.67D+00  2.09D+00  2.25D+00  2.02D+00
 E= -2747.58960153965     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58960153968     IErMin=16 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 6.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.545D-06-0.167D-03-0.156D-03 0.213D-03 0.171D-02 0.371D-02
 Coeff-Com:  0.640D-02-0.204D-01-0.470D-01 0.364D-01 0.643D-01 0.381D-01
 Coeff-Com: -0.169D+00-0.924D+00 0.608D+00 0.140D+01
 Coeff:      0.545D-06-0.167D-03-0.156D-03 0.213D-03 0.171D-02 0.371D-02
 Coeff:      0.640D-02-0.204D-01-0.470D-01 0.364D-01 0.643D-01 0.381D-01
 Coeff:     -0.169D+00-0.924D+00 0.608D+00 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.68D-08 MaxDP=8.10D-06 DE=-4.18D-11 OVMax= 1.35D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.88D-09    CP:  1.00D+00  1.04D+00  5.00D-01  8.15D-01  8.56D-01
                    CP:  6.11D-01  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.41D+00  1.75D+00  2.37D+00  2.83D+00  3.00D+00
                    CP:  2.82D+00
 E= -2747.58960153957     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58960153968     IErMin=17 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 4.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-06 0.294D-03 0.265D-03-0.698D-03-0.399D-02-0.649D-02
 Coeff-Com:  0.112D-01 0.581D-01 0.433D-01-0.124D+00-0.691D-01 0.198D+00
 Coeff-Com:  0.312D+00-0.410D+00-0.897D+00 0.154D+00 0.173D+01
 Coeff:     -0.349D-06 0.294D-03 0.265D-03-0.698D-03-0.399D-02-0.649D-02
 Coeff:      0.112D-01 0.581D-01 0.433D-01-0.124D+00-0.691D-01 0.198D+00
 Coeff:      0.312D+00-0.410D+00-0.897D+00 0.154D+00 0.173D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.51D-08 MaxDP=8.56D-06 DE= 8.00D-11 OVMax= 1.50D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.47D-08    CP:  1.00D+00  1.04D+00  5.00D-01  8.16D-01  8.57D-01
                    CP:  6.08D-01  2.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.81D+00  2.47D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.87D+00
 E= -2747.58960153961     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 4.50D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=13 EnMin= -2747.58960153968     IErMin=18 ErrMin= 4.50D-09
 ErrMax= 4.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 1.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-06 0.106D-03 0.961D-04-0.186D-03-0.137D-02-0.224D-02
 Coeff-Com:  0.942D-03 0.185D-01 0.205D-01-0.372D-01-0.302D-01 0.359D-01
 Coeff-Com:  0.107D+00 0.123D+00-0.334D+00-0.281D+00 0.329D+00 0.105D+01
 Coeff:     -0.212D-06 0.106D-03 0.961D-04-0.186D-03-0.137D-02-0.224D-02
 Coeff:      0.942D-03 0.185D-01 0.205D-01-0.372D-01-0.302D-01 0.359D-01
 Coeff:      0.107D+00 0.123D+00-0.334D+00-0.281D+00 0.329D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=2.35D-06 DE=-3.82D-11 OVMax= 4.67D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.31D-09    CP:  1.00D+00  1.04D+00  5.00D-01  8.16D-01  8.57D-01
                    CP:  6.08D-01  2.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.82D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.34D+00
 E= -2747.58960153960     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.52D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=13 EnMin= -2747.58960153968     IErMin=19 ErrMin= 1.52D-09
 ErrMax= 1.52D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-15 BMatP= 3.53D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-07-0.535D-04-0.481D-04 0.155D-03 0.730D-03 0.125D-02
 Coeff-Com: -0.313D-02-0.112D-01-0.641D-02 0.251D-01 0.109D-01-0.478D-01
 Coeff-Com: -0.596D-01 0.162D+00 0.167D+00-0.132D+00-0.432D+00 0.349D+00
 Coeff-Com:  0.976D+00
 Coeff:      0.342D-07-0.535D-04-0.481D-04 0.155D-03 0.730D-03 0.125D-02
 Coeff:     -0.313D-02-0.112D-01-0.641D-02 0.251D-01 0.109D-01-0.478D-01
 Coeff:     -0.596D-01 0.162D+00 0.167D+00-0.132D+00-0.432D+00 0.349D+00
 Coeff:      0.976D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.96D-09 MaxDP=1.02D-06 DE= 1.00D-11 OVMax= 1.60D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.25D-09    CP:  1.00D+00  1.04D+00  5.00D-01  8.16D-01  8.57D-01
                    CP:  6.08D-01  2.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.82D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.46D+00  1.51D+00
 E= -2747.58960153968     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 7.65D-10 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58960153968     IErMin=20 ErrMin= 7.65D-10
 ErrMax= 7.65D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-15 BMatP= 9.91D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.70D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.70D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.29D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.32D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.51D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.418D-04-0.255D-03-0.121D-03 0.438D-03 0.814D-03-0.431D-03
 Coeff-Com: -0.363D-02-0.439D-02-0.747D-04 0.269D-01 0.122D-01-0.448D-01
 Coeff-Com: -0.107D+00 0.123D+00 0.997D+00
 Coeff:     -0.418D-04-0.255D-03-0.121D-03 0.438D-03 0.814D-03-0.431D-03
 Coeff:     -0.363D-02-0.439D-02-0.747D-04 0.269D-01 0.122D-01-0.448D-01
 Coeff:     -0.107D+00 0.123D+00 0.997D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-09 MaxDP=1.35D-07 DE=-8.00D-11 OVMax= 3.79D-08

 Error on total polarization charges =  0.01445
 SCF Done:  E(UBHandHLYP) =  -2747.58960154     A.U. after   20 cycles
            NFock= 20  Conv=0.12D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739186405280D+03 PE=-9.636877093614D+03 EE= 2.585266993355D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:30:37 2021, MaxMem=  4294967296 cpu:      2790.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13006253D+03


 **** Warning!!: The largest beta MO coefficient is  0.13521678D+03

 Leave Link  801 at Mon Jul 26 21:30:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:30:38 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:30:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:35:02 2021, MaxMem=  4294967296 cpu:      4199.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.56D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.69D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-03 8.76D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-05 6.40D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.76D-07 4.40D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-09 4.27D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-11 3.66D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.31D-13 2.83D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.85D-15 3.12D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   619 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.94 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:52:46 2021, MaxMem=  4294967296 cpu:     17008.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Mon Jul 26 21:52:55 2021, MaxMem=  4294967296 cpu:       136.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:52:55 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:56:28 2021, MaxMem=  4294967296 cpu:      3400.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.50513613D+00-2.41575669D+00-5.83085602D-01
 Polarizability= 1.80625188D+02 1.55167370D+00 1.50520928D+02
                -6.01423194D+00 2.31129335D+00 1.36686718D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000384833    0.000047725   -0.001067059
      2        6          -0.000489369    0.000049008   -0.000427894
      3        6          -0.000197711    0.000029179    0.000178969
      4        1           0.000009908   -0.000005554    0.000172762
      5        1           0.000055578   -0.000311241    0.000496345
      6        1           0.000320329    0.000264326   -0.000198432
      7        7           0.000013754    0.000285879    0.000637135
      8        1          -0.000409501    0.000296566    0.000294009
      9        1          -0.000033232    0.000432768   -0.000123085
     10        1           0.000058595    0.000250374   -0.000310286
     11        8           0.000161423   -0.000045662    0.000337128
     12        1          -0.000028168   -0.000536928   -0.000368074
     13        8          -0.000309170   -0.000397138   -0.000026135
     14        1           0.000040987   -0.000117075   -0.000085113
     15        6           0.000005899   -0.000044114    0.000074530
     16        8           0.000141815    0.000066118    0.000018900
     17        1           0.000061623    0.000163285    0.000152700
     18        1           0.000006473    0.000086547   -0.000106930
     19        1           0.000004936    0.000011250   -0.000062558
     20        6           0.000029439    0.000118733    0.000158492
     21        1           0.000061421    0.000122521   -0.000245521
     22        7           0.000055283   -0.000080985    0.000026670
     23        6          -0.000153935   -0.000429331    0.000234509
     24        1          -0.000059716    0.000167176   -0.000071395
     25        8           0.000079372   -0.000004707   -0.000002628
     26        1           0.000075121   -0.000038883   -0.000109056
     27       29           0.000135158   -0.000358421    0.000410675
     28       17          -0.000021145   -0.000021414    0.000011343
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001067059 RMS     0.000251022
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 21:56:28 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001238931 RMS     0.000290262
 Search for a local minimum.
 Step number  13 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29026D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00066   0.00215   0.00253   0.00356   0.00368
     Eigenvalues ---    0.00400   0.00497   0.01209   0.01265   0.01392
     Eigenvalues ---    0.01423   0.02592   0.02733   0.03111   0.03433
     Eigenvalues ---    0.03542   0.03802   0.04036   0.04214   0.04364
     Eigenvalues ---    0.04582   0.04676   0.04803   0.04857   0.05475
     Eigenvalues ---    0.05708   0.05789   0.06115   0.06174   0.06916
     Eigenvalues ---    0.07022   0.07361   0.08150   0.08655   0.09084
     Eigenvalues ---    0.09514   0.09925   0.10486   0.11383   0.11676
     Eigenvalues ---    0.13142   0.13242   0.14466   0.15747   0.16022
     Eigenvalues ---    0.17028   0.17221   0.17845   0.18606   0.20267
     Eigenvalues ---    0.24297   0.24830   0.26064   0.26565   0.30320
     Eigenvalues ---    0.32217   0.33086   0.34576   0.35262   0.35947
     Eigenvalues ---    0.36041   0.36166   0.36368   0.36389   0.36590
     Eigenvalues ---    0.36917   0.36969   0.46691   0.46859   0.47824
     Eigenvalues ---    0.48040   0.49383   0.51379   0.56196   0.56297
     Eigenvalues ---    0.76593   0.83024   0.90901
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12
 RFO step:  Lambda=-3.85784427D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.98D-04 SmlDif=  1.00D-05
 RMS Error=  0.1526230513D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.73922    0.26078
 Iteration  1 RMS(Cart)=  0.04991309 RMS(Int)=  0.00096889
 Iteration  2 RMS(Cart)=  0.00149179 RMS(Int)=  0.00012684
 Iteration  3 RMS(Cart)=  0.00000100 RMS(Int)=  0.00012684
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012684
 ITry= 1 IFail=0 DXMaxC= 2.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86494   0.00124   0.00043   0.00276   0.00344   2.86838
    R2        2.46048   0.00035  -0.00030   0.00007  -0.00023   2.46026
    R3        2.30415  -0.00021   0.00003   0.00000   0.00023   2.30438
    R4        2.87529   0.00018  -0.00075   0.00246   0.00172   2.87701
    R5        2.77549   0.00069   0.00044   0.00256   0.00296   2.77844
    R6        2.05757   0.00001   0.00018  -0.00055  -0.00037   2.05720
    R7        2.04864   0.00008  -0.00004   0.00028   0.00025   2.04888
    R8        2.05044   0.00055   0.00004   0.00121   0.00126   2.05170
    R9        2.05285  -0.00021   0.00043  -0.00109  -0.00066   2.05219
   R10        4.05507   0.00008  -0.00254  -0.00287  -0.00542   4.04965
   R11        1.91468  -0.00031   0.00012  -0.00097  -0.00085   1.91383
   R12        1.90767   0.00016   0.00009  -0.00015  -0.00005   1.90762
   R13        3.82224   0.00023   0.00188   0.00497   0.00663   3.82886
   R14        1.81387  -0.00008  -0.00014  -0.00020  -0.00034   1.81353
   R15        3.91051   0.00024  -0.00103  -0.01709  -0.01818   3.89234
   R16        2.05233  -0.00002  -0.00003  -0.00021  -0.00024   2.05209
   R17        2.04882   0.00013   0.00003   0.00040   0.00043   2.04925
   R18        2.05233   0.00000   0.00008  -0.00011  -0.00003   2.05230
   R19        2.87879   0.00014   0.00006   0.00108   0.00114   2.87993
   R20        2.28865  -0.00013  -0.00017  -0.00086  -0.00103   2.28762
   R21        1.90885   0.00003   0.00003  -0.00012  -0.00008   1.90877
   R22        2.87542  -0.00011   0.00008  -0.00106  -0.00097   2.87444
   R23        2.47898  -0.00010   0.00016   0.00141   0.00157   2.48056
   R24        1.91334   0.00001  -0.00013  -0.00015  -0.00028   1.91306
   R25        2.77887   0.00019  -0.00029  -0.00032  -0.00061   2.77827
   R26        3.81614   0.00030   0.00039   0.00386   0.00426   3.82040
   R27        2.05673  -0.00004   0.00002  -0.00017  -0.00015   2.05659
   R28        1.81205  -0.00004   0.00002  -0.00021  -0.00019   1.81186
   R29        4.31075  -0.00002  -0.00063   0.00189   0.00126   4.31201
    A1        2.09559   0.00114   0.00215   0.00133   0.00342   2.09900
    A2        2.10929  -0.00023  -0.00195   0.00309   0.00124   2.11053
    A3        2.07722  -0.00089  -0.00021  -0.00408  -0.00435   2.07287
    A4        2.00718   0.00031   0.00152  -0.00338  -0.00185   2.00533
    A5        1.86151  -0.00010  -0.00144   0.00442   0.00293   1.86444
    A6        1.81933   0.00019  -0.00160   0.00683   0.00523   1.82456
    A7        1.98151  -0.00027   0.00236  -0.00396  -0.00155   1.97996
    A8        1.87258  -0.00006   0.00025   0.00064   0.00086   1.87344
    A9        1.90040   0.00013   0.00036  -0.00111  -0.00073   1.89967
   A10        1.94418   0.00014   0.00152   0.00258   0.00408   1.94825
   A11        1.95792  -0.00040  -0.00176  -0.00384  -0.00559   1.95232
   A12        1.89822  -0.00015  -0.00048  -0.00094  -0.00141   1.89681
   A13        1.86172   0.00011  -0.00077   0.00284   0.00206   1.86378
   A14        1.66080  -0.00001   0.00225  -0.00534  -0.00310   1.65770
   A15        1.89879   0.00018   0.00104   0.00052   0.00157   1.90036
   A16        2.44088   0.00016   0.00180   0.00398   0.00581   2.44669
   A17        1.63733  -0.00027  -0.00464  -0.00059  -0.00523   1.63210
   A18        1.92191   0.00002   0.00003   0.00137   0.00143   1.92334
   A19        1.92674   0.00007   0.00010  -0.00085  -0.00049   1.92625
   A20        1.95107   0.00001  -0.00310   0.01088   0.00724   1.95831
   A21        1.85535   0.00000  -0.00007  -0.00055  -0.00069   1.85466
   A22        1.86718  -0.00014   0.00590  -0.00199   0.00403   1.87121
   A23        1.93825   0.00003  -0.00255  -0.00943  -0.01178   1.92648
   A24        1.97956   0.00117   0.00089   0.00624   0.00712   1.98668
   A25        1.99477   0.00033   0.00035   0.00840   0.00853   2.00330
   A26        1.86148  -0.00003  -0.00006   0.00023   0.00017   1.86165
   A27        1.90067  -0.00009  -0.00022  -0.00067  -0.00089   1.89977
   A28        1.95254   0.00023   0.00081   0.00151   0.00232   1.95486
   A29        1.89582   0.00000  -0.00013   0.00046   0.00033   1.89616
   A30        1.90544  -0.00012  -0.00001  -0.00138  -0.00139   1.90405
   A31        1.94525   0.00000  -0.00040  -0.00015  -0.00055   1.94470
   A32        2.12713   0.00018   0.00041   0.00279   0.00320   2.13032
   A33        2.08165   0.00015   0.00034  -0.00009   0.00025   2.08190
   A34        2.07372  -0.00033  -0.00075  -0.00271  -0.00347   2.07025
   A35        1.85769   0.00014   0.00005  -0.00039  -0.00034   1.85734
   A36        1.90787  -0.00042   0.00053  -0.00328  -0.00272   1.90515
   A37        1.93419  -0.00035  -0.00059  -0.00725  -0.00781   1.92638
   A38        1.92098  -0.00024  -0.00082   0.00072  -0.00014   1.92084
   A39        1.87974  -0.00035  -0.00217   0.00258   0.00038   1.88012
   A40        1.96045   0.00117   0.00278   0.00733   0.01011   1.97055
   A41        1.99434   0.00006   0.00017  -0.00003   0.00014   1.99448
   A42        1.96977  -0.00057  -0.00095  -0.00230  -0.00325   1.96652
   A43        1.91275   0.00015   0.00001  -0.00150  -0.00149   1.91126
   A44        1.87920   0.00059   0.00043   0.00410   0.00453   1.88372
   A45        1.83273  -0.00022  -0.00036   0.00035  -0.00001   1.83273
   A46        1.86597   0.00002   0.00080  -0.00044   0.00035   1.86632
   A47        1.98312  -0.00027  -0.00093  -0.00001  -0.00094   1.98218
   A48        1.38739   0.00012   0.00021   0.00453   0.00473   1.39212
   A49        1.68728  -0.00018  -0.00149  -0.00868  -0.00899   1.67829
   A50        1.57878  -0.00022  -0.00498  -0.00189  -0.00688   1.57190
   A51        2.72667  -0.00004   0.01659   0.04118   0.05771   2.78438
   A52        1.66244   0.00002  -0.00018  -0.00652  -0.00673   1.65571
   A53        2.96618  -0.00009  -0.00477   0.00264  -0.00216   2.96402
   A54        3.26105  -0.00061  -0.01608  -0.02827  -0.04439   3.21666
    D1        0.65692   0.00010  -0.02415   0.04292   0.01878   0.67571
    D2        2.87044  -0.00010  -0.02111   0.03882   0.01777   2.88821
    D3       -1.43479  -0.00012  -0.02209   0.04431   0.02223  -1.41256
    D4       -2.53514   0.00031  -0.02443   0.05072   0.02630  -2.50884
    D5       -0.32162   0.00011  -0.02138   0.04662   0.02528  -0.29635
    D6        1.65633   0.00009  -0.02237   0.05211   0.02974   1.68607
    D7       -0.06294   0.00010  -0.01083   0.02014   0.00930  -0.05364
    D8        3.12820  -0.00012  -0.01050   0.01228   0.00179   3.12999
    D9       -0.00098   0.00012   0.01830  -0.00723   0.01124   0.01025
   D10        3.09066   0.00039   0.01810   0.00065   0.01885   3.10952
   D11        3.11557  -0.00008  -0.00337   0.00529   0.00190   3.11747
   D12        1.02225  -0.00006  -0.00396   0.00557   0.00160   1.02385
   D13       -1.11110  -0.00010  -0.00514   0.00578   0.00063  -1.11047
   D14        0.96474   0.00002  -0.00465   0.00533   0.00069   0.96543
   D15       -1.12859   0.00004  -0.00523   0.00561   0.00039  -1.12820
   D16        3.02125   0.00001  -0.00642   0.00582  -0.00058   3.02067
   D17       -1.59174  -0.00012   0.00730  -0.06811  -0.06077  -1.65251
   D18        2.64812  -0.00018   0.00730  -0.06776  -0.06050   2.58762
   D19        0.48129  -0.00028   0.01270  -0.06276  -0.05008   0.43120
   D20        0.63699   0.00002   0.00984  -0.07189  -0.06200   0.57499
   D21       -1.40634  -0.00004   0.00984  -0.07154  -0.06173  -1.46807
   D22        2.71002  -0.00014   0.01524  -0.06654  -0.05131   2.65870
   D23        2.75019  -0.00026   0.00965  -0.07814  -0.06843   2.68176
   D24        0.70687  -0.00032   0.00965  -0.07779  -0.06817   0.63870
   D25       -1.45997  -0.00042   0.01505  -0.07279  -0.05775  -1.51771
   D26       -0.39778   0.00024  -0.00407   0.04832   0.04439  -0.35339
   D27        2.32952   0.00022   0.01328   0.09164   0.10489   2.43442
   D28        1.70745   0.00018  -0.00210   0.05516   0.05314   1.76059
   D29       -1.84843   0.00017   0.01525   0.09848   0.11364  -1.73479
   D30       -2.55815   0.00012  -0.00016   0.04844   0.04847  -2.50968
   D31        0.16916   0.00010   0.01719   0.09176   0.10897   0.27813
   D32        0.22676  -0.00018  -0.00749  -0.02394  -0.03154   0.19522
   D33       -3.03429   0.00044   0.00858   0.00433   0.01285  -3.02144
   D34       -1.21582  -0.00003   0.00550   0.00727   0.01321  -1.20261
   D35       -1.14281   0.00019   0.00177   0.00178   0.00354  -1.13927
   D36        2.98554  -0.00019   0.00183  -0.00189  -0.00006   2.98548
   D37        0.90820   0.00005   0.00142   0.00116   0.00259   0.91079
   D38        3.08417   0.00017   0.00135   0.00146   0.00282   3.08699
   D39        0.92934  -0.00021   0.00142  -0.00220  -0.00078   0.92856
   D40       -1.14800   0.00003   0.00101   0.00085   0.00186  -1.14613
   D41        0.98988   0.00024   0.00177   0.00188   0.00366   0.99353
   D42       -1.16495  -0.00014   0.00183  -0.00178   0.00006  -1.16490
   D43        3.04089   0.00010   0.00143   0.00127   0.00270   3.04360
   D44       -2.50770   0.00009  -0.00284   0.02415   0.02130  -2.48640
   D45       -0.30480  -0.00015  -0.00363   0.02434   0.02071  -0.28409
   D46        1.67914   0.00003  -0.00271   0.02578   0.02307   1.70222
   D47        0.67413   0.00018  -0.00268   0.02441   0.02173   0.69586
   D48        2.87703  -0.00007  -0.00347   0.02461   0.02114   2.89817
   D49       -1.42222   0.00011  -0.00255   0.02605   0.02350  -1.39871
   D50        3.12367   0.00013  -0.00010   0.00356   0.00346   3.12713
   D51       -0.05709   0.00004  -0.00025   0.00337   0.00312  -0.05397
   D52       -1.31064   0.00010  -0.00382  -0.02650  -0.03033  -1.34097
   D53        2.75523  -0.00002  -0.00369  -0.02796  -0.03165   2.72358
   D54        0.79365  -0.00005  -0.00385  -0.03004  -0.03390   0.75975
   D55        0.72380  -0.00012  -0.00392  -0.02848  -0.03241   0.69139
   D56       -1.49351  -0.00023  -0.00379  -0.02994  -0.03373  -1.52724
   D57        2.82809  -0.00026  -0.00395  -0.03202  -0.03598   2.79211
   D58        2.81809   0.00005  -0.00541  -0.01990  -0.02530   2.79280
   D59        0.60078  -0.00007  -0.00527  -0.02135  -0.02661   0.57417
   D60       -1.36080  -0.00010  -0.00543  -0.02344  -0.02887  -1.38967
   D61        1.96445  -0.00005   0.02338   0.01193   0.03528   1.99973
   D62       -0.77383   0.00003   0.00757  -0.02853  -0.02091  -0.79474
   D63       -0.06101   0.00017   0.02487   0.01483   0.03967  -0.02134
   D64       -2.79929   0.00026   0.00906  -0.02563  -0.01652  -2.81581
   D65       -2.17908  -0.00002   0.02564   0.00762   0.03321  -2.14587
   D66        1.36582   0.00006   0.00983  -0.03284  -0.02298   1.34284
         Item               Value     Threshold  Converged?
 Maximum Force            0.001239     0.000450     NO 
 RMS     Force            0.000290     0.000300     YES
 Maximum Displacement     0.239504     0.001800     NO 
 RMS     Displacement     0.049847     0.001200     NO 
 Predicted change in Energy=-1.640191D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:56:28 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.240960   -0.775586   -0.952109
      2          6           0       -2.949009    0.295136   -0.142060
      3          6           0       -4.110112   -0.205574    0.705868
      4          1           0       -4.526107    0.629584    1.258133
      5          1           0       -3.790963   -0.965411    1.412663
      6          1           0       -4.912546   -0.608564    0.095102
      7          7           0       -1.915169    0.993593    0.635810
      8          1           0       -3.324924    0.996210   -0.885221
      9          1           0       -1.842029    0.590129    1.561844
     10          1           0       -2.169236    1.961528    0.768398
     11          8           0       -2.923344   -1.729673   -1.516948
     12          1           0       -3.863467   -1.698986   -1.326663
     13          8           0       -1.034362   -0.735999   -1.124035
     14          1           0        4.739955   -0.758483   -0.150198
     15          6           0        3.869324   -0.720902   -0.798122
     16          8           0        0.965273   -0.411634    1.322921
     17          1           0        1.918184    1.062792   -1.796066
     18          1           0        4.191488   -0.260337   -1.725511
     19          1           0        3.544742   -1.735637   -1.008888
     20          6           0        2.149314   -0.474304    1.078861
     21          1           0        1.468432   -0.489153   -1.685047
     22          7           0        1.642985    0.345851   -1.139930
     23          6           0        2.743314    0.109529   -0.193937
     24          1           0        3.873946   -1.039691    1.674580
     25          8           0        2.957645   -1.021829    1.956287
     26          1           0        3.127067    1.085733    0.096155
     27         29           0       -0.085893    0.855743   -0.224437
     28         17           0        0.545630    3.007535    0.197054
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517880   0.000000
     3  C    2.562720   1.522449   0.000000
     4  H    3.475855   2.135330   1.084222   0.000000
     5  H    2.833847   2.171411   1.085710   1.763044   0.000000
     6  H    2.874355   2.174487   1.085973   1.742122   1.766708
     7  N    2.399504   1.470289   2.502136   2.708650   2.821312
     8  H    2.078152   1.088626   2.142982   2.484194   3.057028
     9  H    2.888647   2.053221   2.551477   2.701494   2.498060
    10  H    3.233741   2.052765   2.909851   2.751136   3.407645
    11  O    1.301912   2.447616   2.944861   3.979450   3.149521
    12  H    1.904072   2.493199   2.534226   3.541540   2.836776
    13  O    1.219428   2.386082   3.618029   4.442052   3.753174
    14  H    7.026843   7.760822   8.908549   9.474705   8.675363
    15  C    6.112468   6.924768   8.136273   8.748443   7.976675
    16  O    3.948183   4.238785   5.116907   5.589596   4.789206
    17  H    4.624972   5.197557   6.648967   7.144556   6.855939
    18  H    6.499232   7.335024   8.650501   9.256920   8.606091
    19  H    5.865089   6.858880   7.992388   8.710468   7.763358
    20  C    4.846660   5.298640   6.276285   6.768453   5.969883
    21  H    3.791943   4.744439   6.075940   6.771143   6.122407
    22  N    4.046965   4.699439   6.067055   6.624870   6.145155
    23  C    5.118714   5.695585   6.919421   7.431248   6.814208
    24  H    6.660429   7.185727   8.085749   8.574427   7.669743
    25  O    5.961953   6.405156   7.223780   7.695526   6.770703
    26  H    5.777463   6.131924   7.376718   7.754311   7.334816
    27  Cu   2.799116   2.918647   4.264527   4.686647   4.441198
    28  Cl   4.837114   4.436735   5.679692   5.701145   6.005668
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441445   0.000000
     8  H    2.461072   2.073874   0.000000
     9  H    3.607807   1.012754   2.889984   0.000000
    10  H    3.818959   1.009469   2.236495   1.617824   0.000000
    11  O    2.795087   3.614825   2.826798   4.003709   4.406410
    12  H    2.076295   3.859682   2.783700   4.203539   4.545224
    13  O    4.067290   2.619993   2.881711   3.102401   3.485096
    14  H    9.656781   6.926633   8.286223   6.933424   7.481925
    15  C    8.827893   6.201291   7.396841   6.317262   6.790701
    16  O    6.007917   3.277762   5.026301   2.990244   3.970458
    17  H    7.282088   4.540198   5.322053   5.063415   4.908279
    18  H    9.290820   6.666291   7.666907   6.923390   7.184364
    19  H    8.603186   6.321736   7.393957   6.405869   7.034012
    20  C    7.131317   4.344081   5.998943   4.158980   4.967851
    21  H    6.625713   4.362759   5.081564   4.760914   5.025720
    22  N    6.738783   4.029054   5.016768   4.416399   4.559074
    23  C    7.694894   4.813679   6.171515   4.933469   5.337522
    24  H    8.937733   6.223113   7.907035   5.944863   6.807976
    25  O    8.097820   5.435982   7.184520   5.078471   6.049496
    26  H    8.216204   5.071869   6.526814   5.204400   5.410153
    27  Cu   5.053996   2.026148   3.308729   2.519001   2.559062
    28  Cl   6.548149   3.209985   4.494212   3.661614   2.964973
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959678   0.000000
    13  O    2.170259   2.995370   0.000000
    14  H    7.844576   8.734271   5.855903   0.000000
    15  C    6.904685   7.812302   4.914527   1.085918   0.000000
    16  O    4.992336   5.656350   3.176688   4.066769   3.609430
    17  H    5.596084   6.424581   3.522044   3.740096   2.825668
    18  H    7.267963   8.192136   5.281812   1.740855   1.084417
    19  H    6.488012   7.415112   4.688361   1.766554   1.086031
    20  C    5.834899   6.590898   3.880339   2.881452   2.557794
    21  H    4.566711   5.479168   2.576751   3.623695   2.569946
    22  N    5.030040   5.876839   2.887704   3.433708   2.492264
    23  C    6.102789   6.942863   3.981311   2.177598   1.523992
    24  H    7.540894   8.325244   5.658265   2.039329   2.493171
    25  O    6.866618   7.600255   5.050366   2.771869   2.916931
    26  H    6.865573   7.658109   4.703728   2.462363   2.148163
    27  Cu   4.050443   4.691653   2.059735   5.089209   4.296355
    28  Cl   6.116595   6.626704   4.272669   5.647640   5.092991
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.579112   0.000000
    18  H    4.441204   2.631266   0.000000
    19  H    3.720750   3.331148   1.763048   0.000000
    20  C    1.210557   3.268224   3.475739   2.810138   0.000000
    21  H    3.050745   1.619609   2.732952   2.514354   2.846578
    22  N    2.664340   1.010076   2.684258   2.822489   2.419102
    23  C    2.394556   2.038717   2.140030   2.170500   1.521089
    24  H    2.996415   4.504533   3.502691   2.791723   1.910209
    25  O    2.177852   4.416590   3.957003   3.105876   1.312653
    26  H    2.901795   2.245534   2.502672   3.058709   2.086965
    27  Cu   2.259538   2.555232   4.668496   4.529031   2.909255
    28  Cl   3.624140   3.104586   5.259993   5.739917   3.933521
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012350   0.000000
    23  C    2.051134   1.470195   0.000000
    24  H    4.168534   3.849465   2.467872   0.000000
    25  O    3.969988   3.631176   2.439133   0.958794   0.000000
    26  H    2.898967   2.068292   1.088298   2.750760   2.816134
    27  Cu   2.521518   2.021667   2.926120   4.783227   4.188551
    28  Cl   4.076848   3.174315   3.658022   5.444337   5.014827
                   26         27         28
    26  H    0.000000
    27  Cu   3.237096   0.000000
    28  Cl   3.219832   2.281817   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.350456   -1.095400   -0.531513
      2          6           0       -2.943423    0.131175    0.137710
      3          6           0       -4.041583   -0.159577    1.151298
      4          1           0       -4.375573    0.776771    1.584011
      5          1           0       -3.688565   -0.805217    1.949605
      6          1           0       -4.909691   -0.617693    0.686694
      7          7           0       -1.819202    0.896349    0.696626
      8          1           0       -3.358351    0.715774   -0.681549
      9          1           0       -1.678349    0.651022    1.669069
     10          1           0       -2.024704    1.884559    0.681255
     11          8           0       -3.115185   -2.094489   -0.866154
     12          1           0       -4.032750   -1.983986   -0.607608
     13          8           0       -1.163444   -1.147333   -0.805942
     14          1           0        4.670120   -1.302583   -0.319081
     15          6           0        3.746973   -1.329723   -0.890292
     16          8           0        1.057665   -0.519581    1.376705
     17          1           0        1.781125    0.358789   -2.016689
     18          1           0        4.001545   -1.048728   -1.906262
     19          1           0        3.367825   -2.347404   -0.896223
     20          6           0        2.212020   -0.683142    1.050883
     21          1           0        1.286478   -1.127233   -1.604142
     22          7           0        1.539622   -0.222590   -1.226797
     23          6           0        2.710769   -0.352813   -0.347632
     24          1           0        3.961129   -1.228258    1.591591
     25          8           0        3.074983   -1.116241    1.940139
     26          1           0        3.154494    0.637226   -0.262051
     27         29           0       -0.080530    0.522068   -0.274050
     28         17           0        0.664692    2.678748   -0.281805
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7478495      0.3341595      0.2877216
 Leave Link  202 at Mon Jul 26 21:56:28 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.4111149416 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2150
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.38D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     126
 GePol: Fraction of low-weight points (<1% of avg)   =       5.86%
 GePol: Cavity surface area                          =    292.805 Ang**2
 GePol: Cavity volume                                =    304.261 Ang**3
 Leave Link  301 at Mon Jul 26 21:56:28 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.91D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.38D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:56:29 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:56:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999895    0.014431    0.000447    0.001492 Ang=   1.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05342014930    
 Leave Link  401 at Mon Jul 26 21:56:31 2021, MaxMem=  4294967296 cpu:        38.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13867500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.86D-15 for   1515    680.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for    489.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.48D-08 for   1635   1543.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.55D-15 for    134.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.08D-15 for   1526    489.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    660.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.77D-16 for   2150   1545.
 E= -2747.58328939976    
 DIIS: error= 1.84D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58328939976     IErMin= 1 ErrMin= 1.84D-03
 ErrMax= 1.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-02 BMatP= 2.63D-02
 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.12D-03 MaxDP=7.33D-01              OVMax= 1.21D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.52D-03    CP:  1.05D+00
 E= -2747.58942079447     Delta-E=       -0.006131394711 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58942079447     IErMin= 2 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-04 BMatP= 2.63D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
 Coeff-Com: -0.704D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.702D-01 0.107D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.55D-04 MaxDP=1.35D-01 DE=-6.13D-03 OVMax= 3.90D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.63D-04    CP:  1.06D+00  1.08D+00
 E= -2747.58964548903     Delta-E=       -0.000224694553 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58964548903     IErMin= 3 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-04 BMatP= 5.27D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com: -0.412D-01 0.440D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.411D-01 0.439D+00 0.602D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.79D-04 MaxDP=2.63D-02 DE=-2.25D-04 OVMax= 1.82D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  1.06D+00  1.11D+00  1.09D+00
 E= -2747.58969234760     Delta-E=       -0.000046858569 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58969234760     IErMin= 4 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 2.42D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.135D-02-0.629D-01 0.257D+00 0.807D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.135D-02-0.628D-01 0.257D+00 0.808D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.15D-05 MaxDP=1.37D-02 DE=-4.69D-05 OVMax= 1.69D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.64D-05    CP:  1.06D+00  1.11D+00  1.13D+00  6.67D-01
 E= -2747.58970625114     Delta-E=       -0.000013903546 Rises=F Damp=F
 DIIS: error= 6.48D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58970625114     IErMin= 5 ErrMin= 6.48D-05
 ErrMax= 6.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-06 BMatP= 4.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-02-0.624D-01 0.969D-01 0.427D+00 0.537D+00
 Coeff:      0.194D-02-0.624D-01 0.969D-01 0.427D+00 0.537D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.70D-05 MaxDP=9.15D-03 DE=-1.39D-05 OVMax= 9.65D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.92D-05    CP:  1.06D+00  1.11D+00  1.17D+00  8.68D-01  9.08D-01
 E= -2747.58971060156     Delta-E=       -0.000004350418 Rises=F Damp=F
 DIIS: error= 6.79D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58971060156     IErMin= 5 ErrMin= 6.48D-05
 ErrMax= 6.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-06 BMatP= 9.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-03 0.212D-01-0.796D-01-0.250D+00-0.228D-01 0.133D+01
 Coeff:      0.230D-03 0.212D-01-0.796D-01-0.250D+00-0.228D-01 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.85D-05 MaxDP=7.75D-03 DE=-4.35D-06 OVMax= 2.22D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  1.06D+00  1.12D+00  1.16D+00  8.02D-01  1.62D+00
                    CP:  1.76D+00
 E= -2747.58971779828     Delta-E=       -0.000007196722 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58971779828     IErMin= 7 ErrMin= 5.44D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 3.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-02 0.588D-01-0.122D+00-0.465D+00-0.407D+00 0.879D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.124D-02 0.588D-01-0.122D+00-0.465D+00-0.407D+00 0.879D+00
 Coeff:      0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.28D-02 DE=-7.20D-06 OVMax= 2.86D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  1.06D+00  1.13D+00  1.15D+00  8.80D-01  2.30D+00
                    CP:  3.00D+00  2.11D+00
 E= -2747.58972518151     Delta-E=       -0.000007383229 Rises=F Damp=F
 DIIS: error= 4.23D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58972518151     IErMin= 8 ErrMin= 4.23D-05
 ErrMax= 4.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 2.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-03 0.356D-02 0.365D-01 0.834D-01-0.166D+00-0.119D+01
 Coeff-Com:  0.481D+00 0.175D+01
 Coeff:     -0.886D-03 0.356D-02 0.365D-01 0.834D-01-0.166D+00-0.119D+01
 Coeff:      0.481D+00 0.175D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.86D-04 MaxDP=2.37D-02 DE=-7.38D-06 OVMax= 5.08D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.88D-05    CP:  1.06D+00  1.14D+00  1.12D+00  9.06D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58973307969     Delta-E=       -0.000007898181 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58973307969     IErMin= 9 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 1.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-03-0.264D-01 0.626D-01 0.232D+00 0.147D+00-0.684D+00
 Coeff-Com: -0.357D+00 0.399D+00 0.123D+01
 Coeff:      0.369D-03-0.264D-01 0.626D-01 0.232D+00 0.147D+00-0.684D+00
 Coeff:     -0.357D+00 0.399D+00 0.123D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.38D-02 DE=-7.90D-06 OVMax= 2.79D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  1.07D+00  1.15D+00  1.11D+00  9.36D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.92D+00
 E= -2747.58973468638     Delta-E=       -0.000001606684 Rises=F Damp=F
 DIIS: error= 5.14D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58973468638     IErMin=10 ErrMin= 5.14D-06
 ErrMax= 5.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 3.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-03-0.902D-02 0.128D-01 0.584D-01 0.736D-01-0.748D-02
 Coeff-Com: -0.199D+00-0.171D+00 0.385D+00 0.857D+00
 Coeff:      0.269D-03-0.902D-02 0.128D-01 0.584D-01 0.736D-01-0.748D-02
 Coeff:     -0.199D+00-0.171D+00 0.385D+00 0.857D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=3.66D-03 DE=-1.61D-06 OVMax= 5.35D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.51D-06    CP:  1.07D+00  1.15D+00  1.11D+00  9.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.13D+00  1.26D+00
 E= -2747.58973478651     Delta-E=       -0.000000100129 Rises=F Damp=F
 DIIS: error= 4.83D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58973478651     IErMin=11 ErrMin= 4.83D-06
 ErrMax= 4.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 5.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-05 0.225D-02-0.723D-02-0.248D-01-0.480D-02 0.102D+00
 Coeff-Com:  0.207D-01-0.106D+00-0.115D+00 0.208D+00 0.926D+00
 Coeff:      0.102D-05 0.225D-02-0.723D-02-0.248D-01-0.480D-02 0.102D+00
 Coeff:      0.207D-01-0.106D+00-0.115D+00 0.208D+00 0.926D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.65D-06 MaxDP=1.35D-03 DE=-1.00D-07 OVMax= 1.09D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.51D-07    CP:  1.07D+00  1.15D+00  1.11D+00  9.42D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.19D+00  1.35D+00
                    CP:  1.54D+00
 E= -2747.58973481195     Delta-E=       -0.000000025444 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58973481195     IErMin=12 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-09 BMatP= 1.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-04 0.271D-02-0.510D-02-0.208D-01-0.158D-01 0.309D-01
 Coeff-Com:  0.538D-01-0.512D-03-0.119D+00-0.118D+00 0.314D+00 0.877D+00
 Coeff:     -0.590D-04 0.271D-02-0.510D-02-0.208D-01-0.158D-01 0.309D-01
 Coeff:      0.538D-01-0.512D-03-0.119D+00-0.118D+00 0.314D+00 0.877D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.59D-06 MaxDP=5.66D-04 DE=-2.54D-08 OVMax= 5.96D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.52D-07    CP:  1.07D+00  1.15D+00  1.11D+00  9.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.40D+00
                    CP:  1.82D+00  1.43D+00
 E= -2747.58973482877     Delta-E=       -0.000000016817 Rises=F Damp=F
 DIIS: error= 3.73D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58973482877     IErMin=13 ErrMin= 3.73D-06
 ErrMax= 3.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-09 BMatP= 9.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-05-0.275D-02 0.842D-02 0.299D-01 0.739D-02-0.117D+00
 Coeff-Com: -0.300D-01 0.117D+00 0.145D+00-0.209D+00-0.109D+01-0.107D+00
 Coeff-Com:  0.225D+01
 Coeff:      0.261D-05-0.275D-02 0.842D-02 0.299D-01 0.739D-02-0.117D+00
 Coeff:     -0.300D-01 0.117D+00 0.145D+00-0.209D+00-0.109D+01-0.107D+00
 Coeff:      0.225D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.61D-06 MaxDP=1.33D-03 DE=-1.68D-08 OVMax= 1.84D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.19D-07    CP:  1.07D+00  1.15D+00  1.11D+00  9.39D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.49D+00
                    CP:  2.35D+00  2.53D+00  3.00D+00
 E= -2747.58973486288     Delta-E=       -0.000000034116 Rises=F Damp=F
 DIIS: error= 2.20D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58973486288     IErMin=14 ErrMin= 2.20D-06
 ErrMax= 2.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 6.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-04-0.370D-02 0.882D-02 0.341D-01 0.152D-01-0.893D-01
 Coeff-Com: -0.647D-01 0.746D-01 0.178D+00-0.443D-01-0.937D+00-0.734D+00
 Coeff-Com:  0.144D+01 0.112D+01
 Coeff:      0.451D-04-0.370D-02 0.882D-02 0.341D-01 0.152D-01-0.893D-01
 Coeff:     -0.647D-01 0.746D-01 0.178D+00-0.443D-01-0.937D+00-0.734D+00
 Coeff:      0.144D+01 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.22D-06 MaxDP=1.28D-03 DE=-3.41D-08 OVMax= 1.76D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.07D+00  1.16D+00  1.11D+00  9.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  1.56D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  2.19D+00
 E= -2747.58973487920     Delta-E=       -0.000000016313 Rises=F Damp=F
 DIIS: error= 7.12D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58973487920     IErMin=15 ErrMin= 7.12D-07
 ErrMax= 7.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-10 BMatP= 3.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04-0.368D-03 0.118D-03 0.192D-02 0.228D-02 0.122D-01
 Coeff-Com: -0.173D-01-0.136D-01 0.157D-01 0.579D-01 0.358D-01-0.256D+00
 Coeff-Com: -0.258D+00 0.433D+00 0.987D+00
 Coeff:      0.155D-04-0.368D-03 0.118D-03 0.192D-02 0.228D-02 0.122D-01
 Coeff:     -0.173D-01-0.136D-01 0.157D-01 0.579D-01 0.358D-01-0.256D+00
 Coeff:     -0.258D+00 0.433D+00 0.987D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.38D-06 MaxDP=4.99D-04 DE=-1.63D-08 OVMax= 7.86D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.04D-07    CP:  1.07D+00  1.16D+00  1.11D+00  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.58D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  2.79D+00  1.48D+00
 E= -2747.58973488145     Delta-E=       -0.000000002250 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58973488145     IErMin=16 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-11 BMatP= 7.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-05 0.430D-03-0.126D-02-0.430D-02-0.174D-02 0.170D-01
 Coeff-Com:  0.373D-02-0.146D-01-0.211D-01 0.233D-01 0.146D+00 0.285D-01
 Coeff-Com: -0.282D+00-0.389D-01 0.294D+00 0.850D+00
 Coeff:     -0.202D-05 0.430D-03-0.126D-02-0.430D-02-0.174D-02 0.170D-01
 Coeff:      0.373D-02-0.146D-01-0.211D-01 0.233D-01 0.146D+00 0.285D-01
 Coeff:     -0.282D+00-0.389D-01 0.294D+00 0.850D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.89D-07 MaxDP=5.56D-05 DE=-2.25D-09 OVMax= 1.37D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.10D-07    CP:  1.07D+00  1.16D+00  1.11D+00  9.43D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.58D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  2.91D+00  1.57D+00
                    CP:  1.24D+00
 E= -2747.58973488156     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58973488156     IErMin=17 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 8.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-05 0.172D-03-0.389D-03-0.144D-02-0.102D-02 0.358D-02
 Coeff-Com:  0.290D-02-0.198D-02-0.815D-02-0.739D-03 0.370D-01 0.441D-01
 Coeff-Com: -0.444D-01-0.722D-01-0.556D-01 0.229D+00 0.869D+00
 Coeff:     -0.266D-05 0.172D-03-0.389D-03-0.144D-02-0.102D-02 0.358D-02
 Coeff:      0.290D-02-0.198D-02-0.815D-02-0.739D-03 0.370D-01 0.441D-01
 Coeff:     -0.444D-01-0.722D-01-0.556D-01 0.229D+00 0.869D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=2.26D-05 DE=-1.12D-10 OVMax= 4.09D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.25D-08    CP:  1.07D+00  1.16D+00  1.11D+00  9.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.58D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  2.94D+00  1.58D+00
                    CP:  1.31D+00  1.45D+00
 E= -2747.58973488153     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58973488156     IErMin=18 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 2.20D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.551D-06-0.998D-04 0.277D-03 0.102D-02 0.255D-03-0.352D-02
 Coeff-Com: -0.134D-02 0.368D-02 0.465D-02-0.517D-02-0.333D-01-0.647D-02
 Coeff-Com:  0.648D-01 0.980D-02-0.688D-01-0.219D+00-0.424D-01 0.130D+01
 Coeff:      0.551D-06-0.998D-04 0.277D-03 0.102D-02 0.255D-03-0.352D-02
 Coeff:     -0.134D-02 0.368D-02 0.465D-02-0.517D-02-0.333D-01-0.647D-02
 Coeff:      0.648D-01 0.980D-02-0.688D-01-0.219D+00-0.424D-01 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=1.34D-05 DE= 3.00D-11 OVMax= 4.12D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.07D+00  1.16D+00  1.11D+00  9.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.58D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  2.95D+00  1.57D+00
                    CP:  1.35D+00  1.78D+00  1.71D+00
 E= -2747.58973488161     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58973488161     IErMin=19 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 1.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-05-0.890D-04 0.216D-03 0.799D-03 0.447D-03-0.228D-02
 Coeff-Com: -0.142D-02 0.182D-02 0.411D-02-0.144D-02-0.226D-01-0.179D-01
 Coeff-Com:  0.332D-01 0.297D-01 0.519D-02-0.139D+00-0.356D+00 0.312D+00
 Coeff-Com:  0.115D+01
 Coeff:      0.110D-05-0.890D-04 0.216D-03 0.799D-03 0.447D-03-0.228D-02
 Coeff:     -0.142D-02 0.182D-02 0.411D-02-0.144D-02-0.226D-01-0.179D-01
 Coeff:      0.332D-01 0.297D-01 0.519D-02-0.139D+00-0.356D+00 0.312D+00
 Coeff:      0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.36D-08 MaxDP=1.13D-05 DE=-7.91D-11 OVMax= 3.98D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.07D+00  1.16D+00  1.11D+00  9.44D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.38D+00  1.58D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  2.95D+00  1.57D+00
                    CP:  1.36D+00  1.89D+00  2.23D+00  1.67D+00
 E= -2747.58973488167     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 9.80D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58973488167     IErMin=20 ErrMin= 9.80D-08
 ErrMax= 9.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 6.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-06 0.974D-04-0.260D-03-0.999D-03-0.165D-03 0.310D-02
 Coeff-Com:  0.162D-02-0.358D-02-0.453D-02 0.457D-02 0.314D-01 0.773D-02
 Coeff-Com: -0.616D-01-0.111D-01 0.637D-01 0.216D+00 0.442D-01-0.128D+01
 Coeff-Com: -0.124D-01 0.200D+01
 Coeff:     -0.614D-06 0.974D-04-0.260D-03-0.999D-03-0.165D-03 0.310D-02
 Coeff:      0.162D-02-0.358D-02-0.453D-02 0.457D-02 0.314D-01 0.773D-02
 Coeff:     -0.616D-01-0.111D-01 0.637D-01 0.216D+00 0.442D-01-0.128D+01
 Coeff:     -0.124D-01 0.200D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.12D-05 DE=-6.09D-11 OVMax= 7.32D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58973488136     Delta-E=        0.000000000306 Rises=F Damp=F
 DIIS: error= 5.52D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58973488167     IErMin=20 ErrMin= 5.52D-08
 ErrMax= 5.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 3.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.262D-04-0.124D-03-0.518D-04 0.906D-04 0.529D-03
 Coeff-Com: -0.366D-03-0.581D-03 0.369D-03 0.375D-02 0.626D-02-0.313D-02
 Coeff-Com: -0.112D-01-0.175D-01 0.262D-01 0.185D+00 0.964D-01-0.749D+00
 Coeff-Com: -0.309D+00 0.177D+01
 Coeff:      0.123D-04-0.262D-04-0.124D-03-0.518D-04 0.906D-04 0.529D-03
 Coeff:     -0.366D-03-0.581D-03 0.369D-03 0.375D-02 0.626D-02-0.313D-02
 Coeff:     -0.112D-01-0.175D-01 0.262D-01 0.185D+00 0.964D-01-0.749D+00
 Coeff:     -0.309D+00 0.177D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=2.55D-05 DE= 3.06D-10 OVMax= 6.19D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.87D-08    CP:  1.00D+00
 E= -2747.58973488140     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.75D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58973488167     IErMin=20 ErrMin= 1.75D-08
 ErrMax= 1.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.500D-05 0.244D-04-0.637D-04-0.138D-03-0.391D-04 0.377D-03
 Coeff-Com:  0.106D-03-0.763D-03-0.279D-02 0.413D-03 0.748D-02-0.639D-03
 Coeff-Com: -0.109D-01-0.345D-01-0.319D-03 0.247D+00 0.129D-01-0.419D+00
 Coeff-Com: -0.989D-01 0.130D+01
 Coeff:      0.500D-05 0.244D-04-0.637D-04-0.138D-03-0.391D-04 0.377D-03
 Coeff:      0.106D-03-0.763D-03-0.279D-02 0.413D-03 0.748D-02-0.639D-03
 Coeff:     -0.109D-01-0.345D-01-0.319D-03 0.247D+00 0.129D-01-0.419D+00
 Coeff:     -0.989D-01 0.130D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.66D-08 MaxDP=4.91D-06 DE=-3.37D-11 OVMax= 1.99D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.24D+00
 E= -2747.58973488131     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 5.25D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58973488167     IErMin=20 ErrMin= 5.25D-09
 ErrMax= 5.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-14 BMatP= 2.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.182D-04 0.464D-04-0.112D-03 0.105D-03 0.189D-04
 Coeff-Com: -0.162D-03-0.628D-03-0.117D-02 0.835D-03 0.221D-02 0.325D-02
 Coeff-Com: -0.906D-02-0.439D-01 0.604D-02 0.181D+00 0.155D-01-0.437D+00
 Coeff-Com:  0.190D+00 0.109D+01
 Coeff:      0.106D-04-0.182D-04 0.464D-04-0.112D-03 0.105D-03 0.189D-04
 Coeff:     -0.162D-03-0.628D-03-0.117D-02 0.835D-03 0.221D-02 0.325D-02
 Coeff:     -0.906D-02-0.439D-01 0.604D-02 0.181D+00 0.155D-01-0.437D+00
 Coeff:      0.190D+00 0.109D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.42D-09 MaxDP=1.05D-06 DE= 9.00D-11 OVMax= 5.86D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.49D-09    CP:  1.00D+00  1.29D+00  1.28D+00
 E= -2747.58973488139     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 2.79D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58973488167     IErMin=20 ErrMin= 2.79D-09
 ErrMax= 2.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 7.39D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04 0.211D-04-0.112D-04-0.531D-04-0.115D-04 0.129D-03
 Coeff-Com:  0.555D-03-0.278D-03-0.176D-02 0.473D-03 0.348D-02 0.834D-02
 Coeff-Com: -0.605D-02-0.682D-01 0.269D-01 0.119D+00-0.428D-01-0.355D+00
 Coeff-Com:  0.193D+00 0.112D+01
 Coeff:      0.134D-04 0.211D-04-0.112D-04-0.531D-04-0.115D-04 0.129D-03
 Coeff:      0.555D-03-0.278D-03-0.176D-02 0.473D-03 0.348D-02 0.834D-02
 Coeff:     -0.605D-02-0.682D-01 0.269D-01 0.119D+00-0.428D-01-0.355D+00
 Coeff:      0.193D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.20D-09 MaxDP=9.50D-07 DE=-8.91D-11 OVMax= 2.24D-07

 Error on total polarization charges =  0.01451
 SCF Done:  E(UBHandHLYP) =  -2747.58973488     A.U. after   24 cycles
            NFock= 24  Conv=0.62D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739176078330D+03 PE=-9.636096562105D+03 EE= 2.584919633951D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:00:04 2021, MaxMem=  4294967296 cpu:      3381.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14586345D+03


 **** Warning!!: The largest beta MO coefficient is  0.13975872D+03

 Leave Link  801 at Mon Jul 26 22:00:05 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:00:05 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:00:05 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:04:30 2021, MaxMem=  4294967296 cpu:      4196.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.61D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.61D-01 1.71D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-03 9.15D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-05 6.45D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-07 5.09D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-09 4.32D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-11 3.70D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-13 2.81D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.71D-15 3.01D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-15 2.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.92 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:22:13 2021, MaxMem=  4294967296 cpu:     16969.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 22:22:23 2021, MaxMem=  4294967296 cpu:       153.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:22:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:25:53 2021, MaxMem=  4294967296 cpu:      3353.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.69119490D+00-2.40347884D+00-7.39811942D-01
 Polarizability= 1.80454679D+02 1.66969825D+00 1.51149227D+02
                -6.11518770D+00 2.53847654D+00 1.36145412D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000029994    0.000062676    0.000160720
      2        6           0.000063768   -0.000359300   -0.000023768
      3        6           0.000186172   -0.000134053    0.000050886
      4        1          -0.000055850    0.000028192   -0.000055125
      5        1           0.000271583   -0.000090375   -0.000074221
      6        1           0.000036719    0.000072274    0.000034186
      7        7           0.000004714   -0.000184343   -0.000158055
      8        1          -0.000064936    0.000088988    0.000019215
      9        1          -0.000078788    0.000282751   -0.000136136
     10        1           0.000026730    0.000003544    0.000027038
     11        8           0.000071567    0.000049104   -0.000020517
     12        1          -0.000192596    0.000258602    0.000009893
     13        8          -0.000261071    0.000078832    0.000048885
     14        1           0.000017152    0.000057066    0.000019648
     15        6          -0.000007530   -0.000030854   -0.000044363
     16        8           0.000005440   -0.000101156   -0.000075198
     17        1          -0.000038772   -0.000013487    0.000012234
     18        1           0.000004555    0.000020568   -0.000005536
     19        1           0.000001886   -0.000010720   -0.000012115
     20        6          -0.000077931   -0.000067847    0.000068503
     21        1          -0.000057221    0.000087814   -0.000073625
     22        7           0.000055522    0.000068226   -0.000067097
     23        6           0.000117002   -0.000033918    0.000056166
     24        1          -0.000012469   -0.000078285    0.000113538
     25        8           0.000017728    0.000006112   -0.000002803
     26        1           0.000012838   -0.000023835   -0.000013168
     27       29           0.000099146   -0.000121362    0.000209642
     28       17          -0.000115364    0.000084789   -0.000068827
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000359300 RMS     0.000102919
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 22:25:54 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000539557 RMS     0.000145493
 Search for a local minimum.
 Step number  14 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14549D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.33D-04 DEPred=-1.64D-04 R= 8.13D-01
 TightC=F SS=  1.41D+00  RLast= 3.23D-01 DXNew= 5.0454D+00 9.7036D-01
 Trust test= 8.13D-01 RLast= 3.23D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00027   0.00115   0.00173   0.00260   0.00301
     Eigenvalues ---    0.00429   0.00460   0.01239   0.01262   0.01370
     Eigenvalues ---    0.01429   0.02389   0.02702   0.02892   0.03299
     Eigenvalues ---    0.03369   0.03756   0.03968   0.04078   0.04300
     Eigenvalues ---    0.04600   0.04657   0.04782   0.04900   0.05416
     Eigenvalues ---    0.05481   0.05686   0.06107   0.06120   0.07002
     Eigenvalues ---    0.07067   0.07353   0.08025   0.08665   0.09146
     Eigenvalues ---    0.09439   0.09841   0.10424   0.11328   0.11774
     Eigenvalues ---    0.13134   0.13288   0.14421   0.15788   0.15924
     Eigenvalues ---    0.17009   0.17097   0.17462   0.18282   0.20141
     Eigenvalues ---    0.24170   0.24856   0.25876   0.26153   0.30124
     Eigenvalues ---    0.31798   0.32761   0.34629   0.34659   0.35994
     Eigenvalues ---    0.36053   0.36203   0.36316   0.36372   0.36437
     Eigenvalues ---    0.36922   0.36951   0.46790   0.46942   0.47782
     Eigenvalues ---    0.48032   0.49272   0.51104   0.56052   0.56406
     Eigenvalues ---    0.75700   0.83021   0.91023
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12
 RFO step:  Lambda=-1.32217056D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  3.98D-04 SmlDif=  1.00D-05
 RMS Error=  0.9696709065D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.00862   -0.02212    0.01351
 Iteration  1 RMS(Cart)=  0.05302128 RMS(Int)=  0.00091434
 Iteration  2 RMS(Cart)=  0.00152365 RMS(Int)=  0.00007950
 Iteration  3 RMS(Cart)=  0.00000076 RMS(Int)=  0.00007950
 ITry= 1 IFail=0 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86838  -0.00054   0.00005  -0.00157  -0.00150   2.86687
    R2        2.46026  -0.00015  -0.00002   0.00076   0.00075   2.46100
    R3        2.30438  -0.00006   0.00000  -0.00088  -0.00076   2.30362
    R4        2.87701  -0.00038  -0.00002   0.00101   0.00103   2.87804
    R5        2.77844  -0.00028   0.00005   0.00042   0.00036   2.77880
    R6        2.05720   0.00008   0.00001   0.00056   0.00060   2.05780
    R7        2.04888   0.00001   0.00000   0.00012   0.00012   2.04900
    R8        2.05170   0.00009   0.00001   0.00022   0.00023   2.05193
    R9        2.05219  -0.00007   0.00002  -0.00035  -0.00034   2.05185
   R10        4.04965   0.00004  -0.00018   0.00349   0.00327   4.05292
   R11        1.91383  -0.00025   0.00000  -0.00104  -0.00104   1.91278
   R12        1.90762   0.00000   0.00000  -0.00009  -0.00008   1.90754
   R13        3.82886  -0.00020   0.00015  -0.00182  -0.00176   3.82711
   R14        1.81353   0.00020  -0.00001   0.00011   0.00010   1.81363
   R15        3.89234   0.00014  -0.00021  -0.00130  -0.00141   3.89092
   R16        2.05209   0.00003   0.00000   0.00048   0.00048   2.05257
   R17        2.04925   0.00001   0.00001   0.00005   0.00006   2.04931
   R18        2.05230   0.00001   0.00000   0.00007   0.00007   2.05238
   R19        2.87993   0.00000   0.00001  -0.00114  -0.00113   2.87880
   R20        2.28762  -0.00002  -0.00002   0.00009   0.00007   2.28769
   R21        1.90877  -0.00003   0.00000   0.00007   0.00007   1.90883
   R22        2.87444   0.00021   0.00000   0.00037   0.00037   2.87481
   R23        2.48056   0.00010   0.00002  -0.00041  -0.00039   2.48017
   R24        1.91306  -0.00002  -0.00001  -0.00001  -0.00001   1.91305
   R25        2.77827   0.00020  -0.00002   0.00044   0.00042   2.77869
   R26        3.82040   0.00004   0.00006  -0.00046  -0.00040   3.82000
   R27        2.05659  -0.00002   0.00000   0.00025   0.00025   2.05683
   R28        1.81186  -0.00005   0.00000   0.00006   0.00006   1.81192
   R29        4.31201   0.00003  -0.00002   0.00086   0.00084   4.31285
    A1        2.09900  -0.00043   0.00014  -0.00404  -0.00379   2.09521
    A2        2.11053   0.00002  -0.00009   0.00391   0.00360   2.11412
    A3        2.07287   0.00041  -0.00005   0.00013   0.00020   2.07307
    A4        2.00533  -0.00022   0.00006  -0.00539  -0.00517   2.00016
    A5        1.86444   0.00019  -0.00005   0.00490   0.00451   1.86895
    A6        1.82456  -0.00001  -0.00004   0.00262   0.00262   1.82717
    A7        1.97996  -0.00009   0.00011  -0.00463  -0.00438   1.97558
    A8        1.87344  -0.00009   0.00002   0.00192   0.00198   1.87542
    A9        1.89967   0.00002   0.00001   0.00023   0.00025   1.89991
   A10        1.94825  -0.00021   0.00011  -0.00408  -0.00398   1.94427
   A11        1.95232   0.00000  -0.00014   0.00237   0.00224   1.95457
   A12        1.89681   0.00013  -0.00004   0.00250   0.00246   1.89927
   A13        1.86378  -0.00003  -0.00002  -0.00028  -0.00030   1.86348
   A14        1.65770   0.00002   0.00009  -0.00085  -0.00077   1.65693
   A15        1.90036   0.00009   0.00007  -0.00053  -0.00046   1.89990
   A16        2.44669  -0.00023   0.00014  -0.00456  -0.00440   2.44229
   A17        1.63210   0.00003  -0.00029   0.00424   0.00395   1.63605
   A18        1.92334   0.00003   0.00001   0.00046   0.00056   1.92390
   A19        1.92625   0.00002   0.00000   0.00124   0.00145   1.92770
   A20        1.95831  -0.00001  -0.00010   0.00994   0.00930   1.96761
   A21        1.85466  -0.00007  -0.00001  -0.00373  -0.00382   1.85084
   A22        1.87121  -0.00008   0.00034  -0.00159  -0.00114   1.87007
   A23        1.92648   0.00009  -0.00023  -0.00715  -0.00720   1.91928
   A24        1.98668  -0.00033   0.00011  -0.00127  -0.00116   1.98552
   A25        2.00330  -0.00009   0.00009   0.00258   0.00245   2.00575
   A26        1.86165   0.00001   0.00000  -0.00153  -0.00153   1.86012
   A27        1.89977   0.00003  -0.00002   0.00259   0.00258   1.90235
   A28        1.95486  -0.00008   0.00006  -0.00287  -0.00281   1.95204
   A29        1.89616   0.00000   0.00000  -0.00035  -0.00036   1.89580
   A30        1.90405   0.00000  -0.00001   0.00014   0.00012   1.90417
   A31        1.94470   0.00003  -0.00003   0.00192   0.00190   1.94659
   A32        2.13032  -0.00017   0.00005  -0.00264  -0.00260   2.12773
   A33        2.08190  -0.00013   0.00002   0.00050   0.00052   2.08242
   A34        2.07025   0.00030  -0.00007   0.00207   0.00200   2.07226
   A35        1.85734  -0.00009   0.00000   0.00066   0.00067   1.85801
   A36        1.90515   0.00024   0.00000  -0.00030  -0.00031   1.90484
   A37        1.92638   0.00005  -0.00010  -0.00432  -0.00442   1.92196
   A38        1.92084   0.00010  -0.00004   0.00134   0.00130   1.92214
   A39        1.88012   0.00017  -0.00011   0.00518   0.00507   1.88520
   A40        1.97055  -0.00044   0.00023  -0.00232  -0.00210   1.96845
   A41        1.99448   0.00004   0.00001   0.00413   0.00414   1.99861
   A42        1.96652   0.00021  -0.00008   0.00269   0.00261   1.96912
   A43        1.91126  -0.00009  -0.00001  -0.00167  -0.00168   1.90958
   A44        1.88372  -0.00024   0.00006  -0.00140  -0.00135   1.88238
   A45        1.83273   0.00010  -0.00002  -0.00271  -0.00273   1.83000
   A46        1.86632  -0.00003   0.00004  -0.00177  -0.00173   1.86459
   A47        1.98218   0.00024  -0.00006  -0.00041  -0.00047   1.98172
   A48        1.39212  -0.00005   0.00005   0.00281   0.00267   1.39479
   A49        1.67829  -0.00004  -0.00015  -0.00745  -0.00741   1.67088
   A50        1.57190   0.00025  -0.00032   0.00523   0.00500   1.57690
   A51        2.78438  -0.00014   0.00136  -0.00074   0.00057   2.78494
   A52        1.65571  -0.00004  -0.00007  -0.00334  -0.00344   1.65226
   A53        2.96402   0.00020  -0.00027   0.00805   0.00767   2.97169
   A54        3.21666   0.00033  -0.00122  -0.00949  -0.01070   3.20597
    D1        0.67571   0.00022  -0.00109   0.04554   0.04444   0.72015
    D2        2.88821   0.00009  -0.00094   0.03948   0.03855   2.92676
    D3       -1.41256   0.00007  -0.00095   0.04483   0.04385  -1.36871
    D4       -2.50884   0.00022  -0.00104   0.04555   0.04449  -2.46435
    D5       -0.29635   0.00010  -0.00089   0.03948   0.03860  -0.25775
    D6        1.68607   0.00007  -0.00090   0.04484   0.04390   1.72997
    D7       -0.05364   0.00012  -0.00048   0.00883   0.00834  -0.04530
    D8        3.12999   0.00013  -0.00053   0.00873   0.00821   3.13820
    D9        0.01025  -0.00004   0.00104  -0.00463  -0.00360   0.00665
   D10        3.10952  -0.00005   0.00110  -0.00472  -0.00365   3.10587
   D11        3.11747   0.00003  -0.00016   0.00231   0.00206   3.11953
   D12        1.02385  -0.00002  -0.00019   0.00160   0.00132   1.02516
   D13       -1.11047   0.00001  -0.00026   0.00353   0.00319  -1.10729
   D14        0.96543   0.00002  -0.00023   0.00390   0.00375   0.96918
   D15       -1.12820  -0.00003  -0.00027   0.00319   0.00301  -1.12519
   D16        3.02067   0.00000  -0.00034   0.00512   0.00488   3.02555
   D17       -1.65251  -0.00002  -0.00015  -0.05813  -0.05827  -1.71078
   D18        2.58762   0.00003  -0.00014  -0.05458  -0.05480   2.53282
   D19        0.43120  -0.00010   0.00023  -0.05334  -0.05321   0.37799
   D20        0.57499  -0.00022  -0.00002  -0.06465  -0.06462   0.51037
   D21       -1.46807  -0.00017  -0.00002  -0.06110  -0.06115  -1.52922
   D22        2.65870  -0.00030   0.00035  -0.05987  -0.05956   2.59914
   D23        2.68176  -0.00006  -0.00009  -0.06421  -0.06423   2.61753
   D24        0.63870  -0.00001  -0.00009  -0.06067  -0.06076   0.57794
   D25       -1.51771  -0.00014   0.00028  -0.05943  -0.05917  -1.57688
   D26       -0.35339   0.00012   0.00017   0.04247   0.04273  -0.31067
   D27        2.43442   0.00000   0.00159   0.04292   0.04456   2.47898
   D28        1.76059   0.00011   0.00035   0.04803   0.04836   1.80895
   D29       -1.73479  -0.00002   0.00177   0.04848   0.05020  -1.68459
   D30       -2.50968   0.00004   0.00041   0.03901   0.03952  -2.47016
   D31        0.27813  -0.00009   0.00183   0.03946   0.04136   0.31949
   D32        0.19522  -0.00004  -0.00066  -0.02193  -0.02259   0.17263
   D33       -3.02144  -0.00037   0.00056  -0.01244  -0.01189  -3.03333
   D34       -1.20261   0.00012   0.00040  -0.00829  -0.00781  -1.21042
   D35       -1.13927  -0.00009   0.00012  -0.01457  -0.01444  -1.15371
   D36        2.98548   0.00003   0.00009  -0.01819  -0.01810   2.96739
   D37        0.91079  -0.00001   0.00010  -0.01655  -0.01645   0.89434
   D38        3.08699  -0.00006   0.00009  -0.01103  -0.01093   3.07606
   D39        0.92856   0.00006   0.00007  -0.01465  -0.01459   0.91397
   D40       -1.14613   0.00003   0.00007  -0.01300  -0.01294  -1.15907
   D41        0.99353  -0.00008   0.00012  -0.01188  -0.01175   0.98178
   D42       -1.16490   0.00004   0.00010  -0.01550  -0.01541  -1.18031
   D43        3.04360   0.00000   0.00010  -0.01386  -0.01376   3.02984
   D44       -2.48640   0.00002   0.00004  -0.04558  -0.04554  -2.53194
   D45       -0.28409   0.00014  -0.00001  -0.04013  -0.04014  -0.32423
   D46        1.70222   0.00005   0.00006  -0.04403  -0.04397   1.65825
   D47        0.69586  -0.00002   0.00005  -0.04356  -0.04352   0.65234
   D48        2.89817   0.00010   0.00000  -0.03811  -0.03811   2.86005
   D49       -1.39871   0.00001   0.00007  -0.04202  -0.04194  -1.44066
   D50        3.12713  -0.00002   0.00002  -0.00626  -0.00624   3.12090
   D51       -0.05397   0.00002   0.00001  -0.00830  -0.00829  -0.06225
   D52       -1.34097   0.00001  -0.00046   0.01643   0.01597  -1.32501
   D53        2.72358  -0.00001  -0.00046   0.01018   0.00972   2.73330
   D54        0.75975   0.00000  -0.00049   0.01479   0.01429   0.77404
   D55        0.69139   0.00009  -0.00048   0.01781   0.01733   0.70872
   D56       -1.52724   0.00007  -0.00049   0.01157   0.01108  -1.51615
   D57        2.79211   0.00008  -0.00051   0.01617   0.01566   2.80777
   D58        2.79280   0.00008  -0.00050   0.02381   0.02331   2.81610
   D59        0.57417   0.00006  -0.00050   0.01756   0.01706   0.59123
   D60       -1.38967   0.00007  -0.00053   0.02217   0.02164  -1.36803
   D61        1.99973   0.00006   0.00151   0.03092   0.03241   2.03213
   D62       -0.79474   0.00015   0.00021   0.03115   0.03138  -0.76336
   D63       -0.02134   0.00005   0.00163   0.02951   0.03112   0.00978
   D64       -2.81581   0.00014   0.00033   0.02974   0.03009  -2.78572
   D65       -2.14587   0.00009   0.00161   0.02570   0.02730  -2.11857
   D66        1.34284   0.00018   0.00031   0.02593   0.02627   1.36911
         Item               Value     Threshold  Converged?
 Maximum Force            0.000540     0.000450     NO 
 RMS     Force            0.000145     0.000300     YES
 Maximum Displacement     0.224054     0.001800     NO 
 RMS     Displacement     0.053141     0.001200     NO 
 Predicted change in Energy=-6.939942D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:25:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.237181   -0.772566   -0.953360
      2          6           0       -2.953357    0.294274   -0.146832
      3          6           0       -4.068660   -0.229543    0.748280
      4          1           0       -4.499119    0.602091    1.294874
      5          1           0       -3.695671   -0.960528    1.459319
      6          1           0       -4.874072   -0.677600    0.174255
      7          7           0       -1.923902    1.043388    0.588934
      8          1           0       -3.376351    0.966307   -0.891977
      9          1           0       -1.852528    0.699872    1.538384
     10          1           0       -2.181277    2.016640    0.662965
     11          8           0       -2.916159   -1.733037   -1.512365
     12          1           0       -3.856798   -1.701780   -1.324472
     13          8           0       -1.031744   -0.726764   -1.128997
     14          1           0        4.739008   -0.735437   -0.118488
     15          6           0        3.877832   -0.702980   -0.779617
     16          8           0        0.929977   -0.418499    1.304667
     17          1           0        1.941099    1.085913   -1.781163
     18          1           0        4.208151   -0.223820   -1.694668
     19          1           0        3.571430   -1.718873   -1.011194
     20          6           0        2.113273   -0.510903    1.066320
     21          1           0        1.480767   -0.465382   -1.703135
     22          7           0        1.650744    0.359775   -1.141833
     23          6           0        2.732898    0.103363   -0.179892
     24          1           0        3.813134   -1.158255    1.648240
     25          8           0        2.896864   -1.116448    1.927611
     26          1           0        3.104372    1.074217    0.142798
     27         29           0       -0.086660    0.875536   -0.246458
     28         17           0        0.543109    3.032641    0.152303
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517084   0.000000
     3  C    2.558274   1.522993   0.000000
     4  H    3.472838   2.136035   1.084286   0.000000
     5  H    2.825516   2.169165   1.085834   1.764751   0.000000
     6  H    2.869447   2.176415   1.085794   1.741835   1.766372
     7  N    2.403020   1.470477   2.499146   2.706444   2.812901
     8  H    2.079701   1.088941   2.144712   2.485071   3.056673
     9  H    2.919729   2.053360   2.529687   2.659568   2.482006
    10  H    3.224175   2.053880   2.935103   2.787947   3.433816
    11  O    1.302307   2.444597   2.949452   3.979846   3.167856
    12  H    1.903766   2.487423   2.551209   3.547023   2.885292
    13  O    1.219026   2.387418   3.604754   4.434377   3.721630
    14  H    7.026066   7.761031   8.864662   9.440846   8.583936
    15  C    6.117877   6.932538   8.105883   8.728117   7.901716
    16  O    3.905757   4.206564   5.033055   5.524200   4.659863
    17  H    4.647281   5.220482   6.651744   7.153495   6.816290
    18  H    6.510988   7.345164   8.629811   9.243162   8.541708
    19  H    5.885474   6.882785   7.980277   8.708535   7.712929
    20  C    4.803543   5.271697   6.196499   6.709301   5.839558
    21  H    3.805215   4.760316   6.071342   6.773964   6.086197
    22  N    4.053848   4.710846   6.052388   6.619447   6.090431
    23  C    5.105604   5.689555   6.872664   7.397684   6.719031
    24  H    6.597226   7.149653   7.987184   8.503954   7.513783
    25  O    5.897175   6.365418   7.120109   7.619337   6.610985
    26  H    5.757114   6.114596   7.315653   7.704756   7.219002
    27  Cu   2.800124   2.926729   4.250532   4.681909   4.393832
    28  Cl   4.840672   4.451226   5.680268   5.712890   5.968328
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440533   0.000000
     8  H    2.466262   2.075728   0.000000
     9  H    3.589987   1.012202   2.880916   0.000000
    10  H    3.840431   1.009426   2.224690   1.615027   0.000000
    11  O    2.791426   3.620576   2.807689   4.044432   4.396839
    12  H    2.080859   3.864345   2.745282   4.240398   4.536951
    13  O    4.057631   2.623104   2.901698   3.134310   3.472581
    14  H    9.617711   6.932462   8.327862   6.946488   7.488320
    15  C    8.803769   6.211509   7.444617   6.338624   6.796335
    16  O    5.918780   3.285424   5.028657   3.007941   4.002697
    17  H    7.306175   4.534027   5.392609   5.055692   4.882007
    18  H    9.283619   6.665038   7.719158   6.930921   7.169581
    19  H    8.591626   6.355247   7.449568   6.462971   7.060489
    20  C    7.046031   4.352298   6.012741   4.173296   4.999432
    21  H    6.629752   4.372841   5.128285   4.793341   5.016914
    22  N    6.736577   4.030009   5.069714   4.424042   4.548283
    23  C    7.655150   4.812538   6.210850   4.932994   5.340426
    24  H    8.824467   6.235619   7.915502   5.963592   6.854465
    25  O    7.978365   5.449471   7.186180   5.099730   6.099433
    26  H    8.168563   5.048121   6.563702   5.163202   5.394147
    27  Cu   5.050599   2.025219   3.353655   2.516905   2.552761
    28  Cl   6.565990   3.199049   4.552190   3.619684   2.952171
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959731   0.000000
    13  O    2.170386   2.994962   0.000000
    14  H    7.844723   8.733619   5.858565   0.000000
    15  C    6.910590   7.817863   4.922050   1.086172   0.000000
    16  O    4.945345   5.610027   3.141035   4.078547   3.621467
    17  H    5.622427   6.449450   3.542445   3.729624   2.820313
    18  H    7.284694   8.207608   5.294284   1.740087   1.084446
    19  H    6.506933   7.434851   4.710347   1.768420   1.086071
    20  C    5.782596   6.540323   3.841503   2.889407   2.560869
    21  H    4.579989   5.491964   2.590495   3.633204   2.579779
    22  N    5.037238   5.883570   2.894215   3.432798   2.494107
    23  C    6.087667   6.927676   3.970194   2.175278   1.523395
    24  H    7.456755   8.243804   5.601079   2.038958   2.471023
    25  O    6.782688   7.518684   4.992862   2.779422   2.909009
    26  H    6.845950   7.636553   4.687052   2.452581   2.146513
    27  Cu   4.051326   4.692400   2.058987   5.089075   4.300369
    28  Cl   6.119587   6.629841   4.272590   5.645999   5.093497
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.578822   0.000000
    18  H    4.447510   2.619620   0.000000
    19  H    3.745859   3.334315   1.762877   0.000000
    20  C    1.210594   3.269193   3.477642   2.810957   0.000000
    21  H    3.058176   1.620034   2.738074   2.533949   2.841130
    22  N    2.666567   1.010111   2.680772   2.833175   2.418255
    23  C    2.393070   2.038729   2.139618   2.171346   1.521284
    24  H    2.996311   4.505731   3.493457   2.728608   1.909771
    25  O    2.178035   4.418018   3.954385   3.074821   1.312449
    26  H    2.882037   2.248325   2.505895   3.057972   2.085132
    27  Cu   2.261431   2.551741   4.663829   4.549440   2.912955
    28  Cl   3.658959   3.079353   5.239119   5.753376   3.982153
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012342   0.000000
    23  C    2.052211   1.470420   0.000000
    24  H    4.141465   3.842507   2.469951   0.000000
    25  O    3.951143   3.626781   2.440572   0.958825   0.000000
    26  H    2.900677   2.067302   1.088430   2.784354   2.833307
    27  Cu   2.525232   2.021455   2.924139   4.789007   4.194758
    28  Cl   4.069154   3.169519   3.672356   5.522182   5.089874
                   26         27         28
    26  H    0.000000
    27  Cu   3.220820   0.000000
    28  Cl   3.224218   2.282262   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.67D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.334699   -1.077757   -0.581370
      2          6           0       -2.943675    0.109858    0.139922
      3          6           0       -3.995413   -0.251516    1.180481
      4          1           0       -4.349841    0.658660    1.651266
      5          1           0       -3.587675   -0.905631    1.945281
      6          1           0       -4.861265   -0.730884    0.733877
      7          7           0       -1.830928    0.897754    0.690666
      8          1           0       -3.406074    0.703529   -0.647184
      9          1           0       -1.690344    0.670114    1.666867
     10          1           0       -2.048571    1.883034    0.662472
     11          8           0       -3.090395   -2.068876   -0.959007
     12          1           0       -4.010036   -1.973943   -0.701459
     13          8           0       -1.147766   -1.106319   -0.857771
     14          1           0        4.684629   -1.242716   -0.321723
     15          6           0        3.771792   -1.253854   -0.910257
     16          8           0        1.023406   -0.588563    1.352215
     17          1           0        1.817263    0.481812   -1.969239
     18          1           0        4.038655   -0.905009   -1.901779
     19          1           0        3.413176   -2.276123   -0.987144
     20          6           0        2.178354   -0.760864    1.032926
     21          1           0        1.313959   -1.026772   -1.660424
     22          7           0        1.558488   -0.147373   -1.222590
     23          6           0        2.709573   -0.331142   -0.326283
     24          1           0        3.899174   -1.405631    1.552808
     25          8           0        3.011948   -1.290115    1.897528
     26          1           0        3.139258    0.654772   -0.158885
     27         29           0       -0.078174    0.549166   -0.262146
     28         17           0        0.654628    2.709349   -0.189134
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7366336      0.3375737      0.2884969
 Leave Link  202 at Mon Jul 26 22:25:54 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.5892824967 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2160
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.10D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     126
 GePol: Fraction of low-weight points (<1% of avg)   =       5.83%
 GePol: Cavity surface area                          =    292.571 Ang**2
 GePol: Cavity volume                                =    304.039 Ang**3
 Leave Link  301 at Mon Jul 26 22:25:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.32D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:25:56 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:25:56 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999750   -0.022240    0.002324   -0.000885 Ang=  -2.56 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05335704941    
 Leave Link  401 at Mon Jul 26 22:25:59 2021, MaxMem=  4294967296 cpu:        40.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13996800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    304.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.84D-15 for   1547    135.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    848.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.46D-08 for   1559   1547.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    301.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.84D-15 for   1620    317.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    507.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.66D-16 for   2160    131.
 E= -2747.58379956803    
 DIIS: error= 3.68D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58379956803     IErMin= 1 ErrMin= 3.68D-03
 ErrMax= 3.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-02 BMatP= 3.51D-02
 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.68D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.99D-03 MaxDP=5.63D-01              OVMax= 1.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.44D-03    CP:  1.02D+00
 E= -2747.58950083283     Delta-E=       -0.005701264799 Rises=F Damp=F
 DIIS: error= 2.69D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58950083283     IErMin= 2 ErrMin= 2.69D-04
 ErrMax= 2.69D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-04 BMatP= 3.51D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03
 Coeff-Com: -0.465D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.464D-01 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.60D-04 MaxDP=1.11D-01 DE=-5.70D-03 OVMax= 4.29D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.39D-04    CP:  1.03D+00  1.13D+00
 E= -2747.58970842917     Delta-E=       -0.000207596341 Rises=F Damp=F
 DIIS: error= 1.92D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58970842917     IErMin= 3 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 4.90D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com: -0.262D-01 0.386D+00 0.640D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.261D-01 0.385D+00 0.641D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.41D-02 DE=-2.08D-04 OVMax= 1.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.84D-05    CP:  1.03D+00  1.11D+00  8.01D-01
 E= -2747.58974334027     Delta-E=       -0.000034911101 Rises=F Damp=F
 DIIS: error= 9.42D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58974334027     IErMin= 4 ErrMin= 9.42D-05
 ErrMax= 9.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-05 BMatP= 2.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03-0.956D-01 0.304D+00 0.792D+00
 Coeff:     -0.122D-03-0.956D-01 0.304D+00 0.792D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.11D-05 MaxDP=1.39D-02 DE=-3.49D-05 OVMax= 1.04D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.14D-05    CP:  1.03D+00  1.13D+00  9.29D-01  8.43D-01
 E= -2747.58975464256     Delta-E=       -0.000011302282 Rises=F Damp=F
 DIIS: error= 3.12D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58975464256     IErMin= 5 ErrMin= 3.12D-05
 ErrMax= 3.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 4.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-03-0.598D-01 0.125D+00 0.383D+00 0.551D+00
 Coeff:      0.824D-03-0.598D-01 0.125D+00 0.383D+00 0.551D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.63D-03 DE=-1.13D-05 OVMax= 4.52D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.05D-06    CP:  1.03D+00  1.13D+00  9.37D-01  9.36D-01  6.58D-01
 E= -2747.58975601866     Delta-E=       -0.000001376106 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58975601866     IErMin= 6 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-07 BMatP= 3.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-03 0.913D-02-0.458D-01-0.107D+00 0.122D+00 0.102D+01
 Coeff:      0.221D-03 0.913D-02-0.458D-01-0.107D+00 0.122D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=2.08D-03 DE=-1.38D-06 OVMax= 8.61D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.54D-06    CP:  1.03D+00  1.13D+00  9.43D-01  8.99D-01  9.66D-01
                    CP:  1.21D+00
 E= -2747.58975746454     Delta-E=       -0.000001445877 Rises=F Damp=F
 DIIS: error= 2.32D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58975746454     IErMin= 7 ErrMin= 2.32D-05
 ErrMax= 2.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-07 BMatP= 9.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-03 0.280D-01-0.719D-01-0.202D+00-0.149D+00 0.519D+00
 Coeff-Com:  0.876D+00
 Coeff:     -0.203D-03 0.280D-01-0.719D-01-0.202D+00-0.149D+00 0.519D+00
 Coeff:      0.876D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.96D-03 DE=-1.45D-06 OVMax= 8.74D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.92D-06    CP:  1.03D+00  1.13D+00  9.35D-01  9.35D-01  9.81D-01
                    CP:  1.88D+00  1.36D+00
 E= -2747.58975865011     Delta-E=       -0.000001185574 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58975865011     IErMin= 8 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 6.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.286D-03 0.437D-02 0.969D-02 0.820D-02-0.175D+00-0.664D+00
 Coeff-Com:  0.365D+00 0.145D+01
 Coeff:     -0.286D-03 0.437D-02 0.969D-02 0.820D-02-0.175D+00-0.664D+00
 Coeff:      0.365D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.80D-05 MaxDP=1.93D-03 DE=-1.19D-06 OVMax= 1.52D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.20D-06    CP:  1.03D+00  1.13D+00  9.33D-01  8.89D-01  1.22D+00
                    CP:  2.39D+00  2.86D+00  2.19D+00
 E= -2747.58976015982     Delta-E=       -0.000001509705 Rises=F Damp=F
 DIIS: error= 1.25D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58976015982     IErMin= 9 ErrMin= 1.25D-05
 ErrMax= 1.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 4.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D-04-0.240D-01 0.664D-01 0.183D+00 0.742D-01-0.672D+00
 Coeff-Com: -0.688D+00 0.467D+00 0.159D+01
 Coeff:      0.963D-04-0.240D-01 0.664D-01 0.183D+00 0.742D-01-0.672D+00
 Coeff:     -0.688D+00 0.467D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=3.27D-03 DE=-1.51D-06 OVMax= 1.94D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.03D+00  1.13D+00  9.33D-01  8.50D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2747.58976116821     Delta-E=       -0.000001008396 Rises=F Damp=F
 DIIS: error= 3.76D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58976116821     IErMin=10 ErrMin= 3.76D-06
 ErrMax= 3.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-08 BMatP= 1.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.112D-01 0.231D-01 0.700D-01 0.870D-01-0.600D-01
 Coeff-Com: -0.385D+00-0.284D+00 0.643D+00 0.918D+00
 Coeff:      0.134D-03-0.112D-01 0.231D-01 0.700D-01 0.870D-01-0.600D-01
 Coeff:     -0.385D+00-0.284D+00 0.643D+00 0.918D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.09D-06 MaxDP=1.15D-03 DE=-1.01D-06 OVMax= 7.22D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  1.03D+00  1.13D+00  9.35D-01  8.34D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.64D+00  1.48D+00
 E= -2747.58976128289     Delta-E=       -0.000000114672 Rises=F Damp=F
 DIIS: error= 8.20D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58976128289     IErMin=11 ErrMin= 8.20D-07
 ErrMax= 8.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-09 BMatP= 4.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.211D-04 0.907D-03-0.472D-02-0.112D-01 0.114D-01 0.951D-01
 Coeff-Com:  0.135D-01-0.153D+00-0.104D+00 0.248D+00 0.903D+00
 Coeff:      0.211D-04 0.907D-03-0.472D-02-0.112D-01 0.114D-01 0.951D-01
 Coeff:      0.135D-01-0.153D+00-0.104D+00 0.248D+00 0.903D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=2.96D-04 DE=-1.15D-07 OVMax= 1.43D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.88D-07    CP:  1.03D+00  1.13D+00  9.36D-01  8.30D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.59D+00
                    CP:  1.14D+00
 E= -2747.58976128829     Delta-E=       -0.000000005400 Rises=F Damp=F
 DIIS: error= 2.79D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58976128829     IErMin=12 ErrMin= 2.79D-07
 ErrMax= 2.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 4.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.710D-05 0.169D-02-0.460D-02-0.127D-01-0.614D-02 0.455D-01
 Coeff-Com:  0.490D-01-0.242D-01-0.119D+00-0.886D-02 0.370D+00 0.710D+00
 Coeff:     -0.710D-05 0.169D-02-0.460D-02-0.127D-01-0.614D-02 0.455D-01
 Coeff:      0.490D-01-0.242D-01-0.119D+00-0.886D-02 0.370D+00 0.710D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.10D-07 MaxDP=7.76D-05 DE=-5.40D-09 OVMax= 1.74D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.82D-07    CP:  1.03D+00  1.13D+00  9.35D-01  8.31D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.60D+00
                    CP:  1.19D+00  9.77D-01
 E= -2747.58976128850     Delta-E=       -0.000000000217 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58976128850     IErMin=13 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-11 BMatP= 7.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-05 0.448D-03-0.103D-02-0.298D-02-0.304D-02 0.669D-02
 Coeff-Com:  0.128D-01 0.699D-02-0.302D-01-0.222D-01 0.462D-01 0.223D+00
 Coeff-Com:  0.763D+00
 Coeff:     -0.375D-05 0.448D-03-0.103D-02-0.298D-02-0.304D-02 0.669D-02
 Coeff:      0.128D-01 0.699D-02-0.302D-01-0.222D-01 0.462D-01 0.223D+00
 Coeff:      0.763D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=2.24D-05 DE=-2.17D-10 OVMax= 3.19D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.56D-08    CP:  1.03D+00  1.13D+00  9.35D-01  8.31D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.60D+00
                    CP:  1.21D+00  9.98D-01  1.24D+00
 E= -2747.58976128866     Delta-E=       -0.000000000153 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58976128866     IErMin=14 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 7.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-06-0.175D-03 0.567D-03 0.149D-02-0.613D-04-0.723D-02
 Coeff-Com: -0.553D-02 0.951D-02 0.126D-01-0.821D-02-0.617D-01-0.567D-01
 Coeff-Com:  0.364D+00 0.752D+00
 Coeff:     -0.174D-06-0.175D-03 0.567D-03 0.149D-02-0.613D-04-0.723D-02
 Coeff:     -0.553D-02 0.951D-02 0.126D-01-0.821D-02-0.617D-01-0.567D-01
 Coeff:      0.364D+00 0.752D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.25D-07 MaxDP=3.17D-05 DE=-1.53D-10 OVMax= 3.13D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.35D-08    CP:  1.03D+00  1.13D+00  9.35D-01  8.32D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.80D+00  1.59D+00
                    CP:  1.21D+00  1.05D+00  1.42D+00  1.73D+00
 E= -2747.58976128867     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58976128867     IErMin=15 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 3.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05-0.147D-03 0.341D-03 0.962D-03 0.104D-02-0.221D-02
 Coeff-Com: -0.413D-02-0.206D-02 0.944D-02 0.695D-02-0.148D-01-0.748D-01
 Coeff-Com: -0.243D+00 0.292D-02 0.132D+01
 Coeff:      0.125D-05-0.147D-03 0.341D-03 0.962D-03 0.104D-02-0.221D-02
 Coeff:     -0.413D-02-0.206D-02 0.944D-02 0.695D-02-0.148D-01-0.748D-01
 Coeff:     -0.243D+00 0.292D-02 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.62D-07 MaxDP=5.05D-05 DE=-1.64D-11 OVMax= 4.85D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.44D-08    CP:  1.03D+00  1.13D+00  9.35D-01  8.33D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.79D+00  1.59D+00
                    CP:  1.22D+00  1.11D+00  1.65D+00  2.99D+00  2.57D+00
 E= -2747.58976128876     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58976128876     IErMin=16 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-06 0.290D-03-0.879D-03-0.235D-02-0.286D-03 0.104D-01
 Coeff-Com:  0.859D-02-0.113D-01-0.204D-01 0.831D-02 0.873D-01 0.988D-01
 Coeff-Com: -0.374D+00-0.957D+00-0.556D+00 0.271D+01
 Coeff:     -0.315D-06 0.290D-03-0.879D-03-0.235D-02-0.286D-03 0.104D-01
 Coeff:      0.859D-02-0.113D-01-0.204D-01 0.831D-02 0.873D-01 0.988D-01
 Coeff:     -0.374D+00-0.957D+00-0.556D+00 0.271D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.00D-07 MaxDP=1.08D-04 DE=-9.19D-11 OVMax= 1.28D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.75D-07    CP:  1.03D+00  1.13D+00  9.35D-01  8.35D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.58D+00
                    CP:  1.23D+00  1.20D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00
 E= -2747.58976128883     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 5.06D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58976128883     IErMin=17 ErrMin= 5.06D-08
 ErrMax= 5.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-12 BMatP= 1.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.830D-06 0.204D-03-0.563D-03-0.152D-02-0.661D-03 0.543D-02
 Coeff-Com:  0.598D-02-0.369D-02-0.136D-01-0.118D-03 0.450D-01 0.822D-01
 Coeff-Com: -0.212D-01-0.394D+00-0.970D+00 0.112D+01 0.115D+01
 Coeff:     -0.830D-06 0.204D-03-0.563D-03-0.152D-02-0.661D-03 0.543D-02
 Coeff:      0.598D-02-0.369D-02-0.136D-01-0.118D-03 0.450D-01 0.822D-01
 Coeff:     -0.212D-01-0.394D+00-0.970D+00 0.112D+01 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.54D-07 MaxDP=7.64D-05 DE=-6.64D-11 OVMax= 8.39D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.52D-08    CP:  1.03D+00  1.13D+00  9.34D-01  8.36D-01  1.41D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.57D+00
                    CP:  1.24D+00  1.29D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00
 E= -2747.58976128890     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58976128890     IErMin=18 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-13 BMatP= 4.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.729D-07-0.290D-04 0.973D-04 0.254D-03 0.151D-05-0.153D-02
 Coeff-Com: -0.509D-03 0.152D-02 0.233D-02-0.204D-02-0.114D-01-0.849D-02
 Coeff-Com:  0.784D-01 0.151D+00-0.242D-01-0.429D+00 0.162D+00 0.108D+01
 Coeff:     -0.729D-07-0.290D-04 0.973D-04 0.254D-03 0.151D-05-0.153D-02
 Coeff:     -0.509D-03 0.152D-02 0.233D-02-0.204D-02-0.114D-01-0.849D-02
 Coeff:      0.784D-01 0.151D+00-0.242D-01-0.429D+00 0.162D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=2.24D-05 DE=-7.37D-11 OVMax= 2.22D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.03D+00  1.13D+00  9.34D-01  8.36D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.57D+00
                    CP:  1.24D+00  1.32D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.82D+00  1.42D+00
 E= -2747.58976128890     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 4.29D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58976128890     IErMin=19 ErrMin= 4.29D-09
 ErrMax= 4.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 5.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.833D-07-0.338D-04 0.978D-04 0.260D-03 0.103D-03-0.116D-02
 Coeff-Com: -0.779D-03 0.775D-03 0.243D-02-0.629D-03-0.879D-02-0.128D-01
 Coeff-Com:  0.243D-01 0.931D-01 0.111D+00-0.257D+00-0.983D-01 0.303D+00
 Coeff-Com:  0.844D+00
 Coeff:      0.833D-07-0.338D-04 0.978D-04 0.260D-03 0.103D-03-0.116D-02
 Coeff:     -0.779D-03 0.775D-03 0.243D-02-0.629D-03-0.879D-02-0.128D-01
 Coeff:      0.243D-01 0.931D-01 0.111D+00-0.257D+00-0.983D-01 0.303D+00
 Coeff:      0.844D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=1.88D-06 DE= 6.37D-12 OVMax= 2.84D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.57D-09    CP:  1.03D+00  1.13D+00  9.34D-01  8.36D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.57D+00
                    CP:  1.24D+00  1.33D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00  1.48D+00  1.39D+00
 E= -2747.58976128892     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 3.81D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58976128892     IErMin=20 ErrMin= 3.81D-09
 ErrMax= 3.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-14 BMatP= 1.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.305D-07 0.268D-05-0.108D-04-0.295D-04 0.272D-04 0.192D-03
 Coeff-Com:  0.933D-04-0.350D-03-0.227D-03 0.403D-03 0.176D-02 0.356D-03
 Coeff-Com: -0.170D-01-0.253D-01 0.201D-01 0.776D-01-0.579D-01-0.247D+00
 Coeff-Com:  0.151D+00 0.110D+01
 Coeff:      0.305D-07 0.268D-05-0.108D-04-0.295D-04 0.272D-04 0.192D-03
 Coeff:      0.933D-04-0.350D-03-0.227D-03 0.403D-03 0.176D-02 0.356D-03
 Coeff:     -0.170D-01-0.253D-01 0.201D-01 0.776D-01-0.579D-01-0.247D+00
 Coeff:      0.151D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.87D-09 MaxDP=1.29D-06 DE=-2.64D-11 OVMax= 1.71D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58976128887     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 3.18D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58976128892     IErMin=20 ErrMin= 3.18D-09
 ErrMax= 3.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 3.95D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D-05-0.293D-04-0.783D-04-0.220D-04 0.357D-03 0.237D-03
 Coeff-Com: -0.285D-03-0.718D-03 0.249D-03 0.280D-02 0.366D-02-0.959D-02
 Coeff-Com: -0.313D-01-0.295D-01 0.875D-01 0.199D-01-0.128D+00-0.234D+00
 Coeff-Com:  0.171D+00 0.115D+01
 Coeff:      0.990D-05-0.293D-04-0.783D-04-0.220D-04 0.357D-03 0.237D-03
 Coeff:     -0.285D-03-0.718D-03 0.249D-03 0.280D-02 0.366D-02-0.959D-02
 Coeff:     -0.313D-01-0.295D-01 0.875D-01 0.199D-01-0.128D+00-0.234D+00
 Coeff:      0.171D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=3.09D-06 DE= 5.73D-11 OVMax= 1.53D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00
 E= -2747.58976128882     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 2.76D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58976128892     IErMin=20 ErrMin= 2.76D-09
 ErrMax= 2.76D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-15 BMatP= 1.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.53D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.57D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.57D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.61D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.67D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.401D-04-0.495D-04-0.274D-04-0.387D-04 0.122D-03 0.141D-02
 Coeff-Com:  0.254D-02-0.390D-03-0.143D-01 0.865D-02 0.575D-01-0.745D-02
 Coeff-Com: -0.217D+00-0.117D+00 0.129D+01
 Coeff:      0.401D-04-0.495D-04-0.274D-04-0.387D-04 0.122D-03 0.141D-02
 Coeff:      0.254D-02-0.390D-03-0.143D-01 0.865D-02 0.575D-01-0.745D-02
 Coeff:     -0.217D+00-0.117D+00 0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.61D-09 MaxDP=8.45D-07 DE= 4.64D-11 OVMax= 1.19D-07

 Error on total polarization charges =  0.01448
 SCF Done:  E(UBHandHLYP) =  -2747.58976129     A.U. after   22 cycles
            NFock= 22  Conv=0.46D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739179028960D+03 PE=-9.636449907016D+03 EE= 2.585091834271D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:29:21 2021, MaxMem=  4294967296 cpu:      3179.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15070577D+03


 **** Warning!!: The largest beta MO coefficient is  0.15039645D+03

 Leave Link  801 at Mon Jul 26 22:29:21 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:29:24 2021, MaxMem=  4294967296 cpu:        41.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:29:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:33:53 2021, MaxMem=  4294967296 cpu:      4150.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.71D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-01 1.72D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-03 7.15D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.91D-05 6.60D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.70D-07 4.57D-05.
     81 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-09 4.28D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.79D-11 3.57D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.67D-13 2.57D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.10D-15 3.69D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-15 4.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:51:28 2021, MaxMem=  4294967296 cpu:     16812.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Mon Jul 26 22:51:39 2021, MaxMem=  4294967296 cpu:       170.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:51:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:55:15 2021, MaxMem=  4294967296 cpu:      3382.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.64976801D+00-2.36517341D+00-8.11022488D-01
 Polarizability= 1.79959040D+02 1.80172825D+00 1.51538088D+02
                -6.21121917D+00 2.45944652D+00 1.36068864D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000011429    0.000225375   -0.000034312
      2        6          -0.000057187    0.000322623   -0.000271178
      3        6           0.000047396   -0.000011444   -0.000001579
      4        1           0.000064930   -0.000117469    0.000029278
      5        1           0.000016974    0.000034713    0.000033155
      6        1           0.000083630   -0.000023854   -0.000063788
      7        7           0.000006327   -0.000055522    0.000111170
      8        1          -0.000031932   -0.000047534    0.000063452
      9        1           0.000001849   -0.000227320    0.000041761
     10        1          -0.000023166    0.000060752   -0.000081844
     11        8          -0.000023552   -0.000051757    0.000054776
     12        1          -0.000100467   -0.000030622    0.000054467
     13        8           0.000003324   -0.000081645    0.000004017
     14        1          -0.000046300   -0.000203296   -0.000120770
     15        6           0.000011019    0.000003815    0.000043319
     16        8          -0.000028291    0.000076561   -0.000044217
     17        1           0.000026792   -0.000112178    0.000051407
     18        1          -0.000013641   -0.000002374    0.000002720
     19        1           0.000128073   -0.000028723   -0.000175703
     20        6          -0.000125408    0.000223681    0.000059549
     21        1           0.000085022   -0.000014026    0.000030581
     22        7          -0.000048346   -0.000082271    0.000018076
     23        6          -0.000044517    0.000132194   -0.000168617
     24        1          -0.000010843    0.000071919    0.000104686
     25        8           0.000038527   -0.000033258    0.000111937
     26        1           0.000009268    0.000004809    0.000036405
     27       29           0.000030059   -0.000039007    0.000084598
     28       17          -0.000010967    0.000005860    0.000026654
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000322623 RMS     0.000090875
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 22:55:15 2021, MaxMem=  4294967296 cpu:         5.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000467227 RMS     0.000118215
 Search for a local minimum.
 Step number  15 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11821D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.64D-05 DEPred=-6.94D-05 R= 3.81D-01
 Trust test= 3.81D-01 RLast= 2.77D-01 DXMaxT set to 3.00D+00
 ITU=  0  1  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00127   0.00154   0.00260   0.00299   0.00382
     Eigenvalues ---    0.00449   0.00618   0.01188   0.01304   0.01408
     Eigenvalues ---    0.01485   0.02201   0.02784   0.02869   0.03170
     Eigenvalues ---    0.03462   0.03699   0.04042   0.04056   0.04353
     Eigenvalues ---    0.04572   0.04633   0.04800   0.04875   0.05454
     Eigenvalues ---    0.05481   0.05784   0.06125   0.06247   0.06908
     Eigenvalues ---    0.07160   0.07432   0.08148   0.08707   0.09187
     Eigenvalues ---    0.09437   0.09858   0.10417   0.11375   0.11864
     Eigenvalues ---    0.13220   0.13280   0.14371   0.15787   0.15978
     Eigenvalues ---    0.17024   0.17201   0.17412   0.18564   0.20334
     Eigenvalues ---    0.24149   0.24791   0.25817   0.26629   0.30109
     Eigenvalues ---    0.31945   0.32653   0.34313   0.34727   0.35911
     Eigenvalues ---    0.36034   0.36129   0.36259   0.36280   0.36350
     Eigenvalues ---    0.36889   0.36897   0.46871   0.46996   0.47984
     Eigenvalues ---    0.48031   0.49507   0.51201   0.56028   0.56250
     Eigenvalues ---    0.76481   0.83236   0.91134
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12
 RFO step:  Lambda=-7.46149238D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  3.98D-04 SmlDif=  1.00D-05
 RMS Error=  0.6322614991D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.76394    0.37393    0.07264   -0.21052
 Iteration  1 RMS(Cart)=  0.03623829 RMS(Int)=  0.00036538
 Iteration  2 RMS(Cart)=  0.00061420 RMS(Int)=  0.00009642
 Iteration  3 RMS(Cart)=  0.00000014 RMS(Int)=  0.00009642
 ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86687  -0.00019   0.00048  -0.00079  -0.00038   2.86649
    R2        2.46100   0.00008   0.00003   0.00037   0.00040   2.46140
    R3        2.30362   0.00000   0.00019  -0.00029  -0.00002   2.30360
    R4        2.87804  -0.00011   0.00060  -0.00025   0.00040   2.87844
    R5        2.77880  -0.00010  -0.00003  -0.00030  -0.00048   2.77832
    R6        2.05780  -0.00005  -0.00034  -0.00005  -0.00035   2.05745
    R7        2.04900  -0.00011   0.00003  -0.00032  -0.00029   2.04872
    R8        2.05193   0.00001   0.00008  -0.00009  -0.00001   2.05192
    R9        2.05185  -0.00002  -0.00036   0.00015  -0.00020   2.05165
   R10        4.05292  -0.00001   0.00053   0.00194   0.00242   4.05534
   R11        1.91278   0.00012   0.00003   0.00012   0.00015   1.91294
   R12        1.90754   0.00006  -0.00006   0.00014   0.00007   1.90761
   R13        3.82711   0.00000  -0.00019  -0.00010  -0.00033   3.82678
   R14        1.81363   0.00011   0.00004   0.00008   0.00012   1.81375
   R15        3.89092   0.00006  -0.00134   0.00295   0.00176   3.89268
   R16        2.05257  -0.00010  -0.00012  -0.00015  -0.00027   2.05229
   R17        2.04931  -0.00001   0.00002  -0.00002   0.00001   2.04931
   R18        2.05238   0.00002  -0.00009   0.00008  -0.00001   2.05237
   R19        2.87880   0.00027   0.00038   0.00077   0.00115   2.87995
   R20        2.28769   0.00002  -0.00002   0.00011   0.00009   2.28778
   R21        1.90883  -0.00010  -0.00005  -0.00035  -0.00041   1.90843
   R22        2.87481   0.00011  -0.00029   0.00035   0.00006   2.87487
   R23        2.48017   0.00014   0.00018  -0.00026  -0.00008   2.48009
   R24        1.91305  -0.00002   0.00007  -0.00019  -0.00012   1.91293
   R25        2.77869  -0.00020   0.00005   0.00006   0.00010   2.77879
   R26        3.82000  -0.00001   0.00036   0.00033   0.00069   3.82068
   R27        2.05683   0.00002  -0.00010   0.00007  -0.00002   2.05681
   R28        1.81192  -0.00004  -0.00006  -0.00010  -0.00015   1.81176
   R29        4.31285   0.00001   0.00049  -0.00136  -0.00087   4.31198
    A1        2.09521  -0.00014  -0.00037  -0.00103  -0.00121   2.09401
    A2        2.11412   0.00003   0.00089   0.00091   0.00141   2.11553
    A3        2.07307   0.00011  -0.00047   0.00020  -0.00008   2.07299
    A4        2.00016  -0.00022  -0.00026  -0.00455  -0.00458   1.99558
    A5        1.86895   0.00006   0.00050   0.00057   0.00059   1.86955
    A6        1.82717   0.00006   0.00139   0.00156   0.00301   1.83018
    A7        1.97558   0.00002  -0.00108  -0.00119  -0.00211   1.97347
    A8        1.87542   0.00001  -0.00055   0.00263   0.00215   1.87757
    A9        1.89991   0.00004  -0.00045   0.00146   0.00101   1.90092
   A10        1.94427   0.00000   0.00028  -0.00164  -0.00136   1.94292
   A11        1.95457  -0.00009   0.00012   0.00021   0.00032   1.95489
   A12        1.89927  -0.00005  -0.00039   0.00000  -0.00040   1.89888
   A13        1.86348   0.00007   0.00098  -0.00018   0.00080   1.86428
   A14        1.65693   0.00008  -0.00206   0.00401   0.00195   1.65888
   A15        1.89990   0.00002  -0.00051   0.00021  -0.00031   1.89959
   A16        2.44229  -0.00003   0.00039  -0.00251  -0.00214   2.44015
   A17        1.63605  -0.00006   0.00209  -0.00122   0.00087   1.63692
   A18        1.92390  -0.00002   0.00004  -0.00157  -0.00140   1.92250
   A19        1.92770  -0.00005  -0.00049   0.00049   0.00018   1.92788
   A20        1.96761  -0.00003   0.00131   0.00130   0.00206   1.96967
   A21        1.85084   0.00008   0.00086   0.00075   0.00152   1.85236
   A22        1.87007  -0.00002  -0.00394  -0.00162  -0.00541   1.86466
   A23        1.91928   0.00006   0.00214   0.00056   0.00285   1.92213
   A24        1.98552   0.00002   0.00054  -0.00037   0.00017   1.98569
   A25        2.00575  -0.00006   0.00032  -0.00055  -0.00053   2.00522
   A26        1.86012  -0.00004   0.00043   0.00101   0.00144   1.86156
   A27        1.90235  -0.00020  -0.00055  -0.00226  -0.00281   1.89954
   A28        1.95204   0.00022   0.00033   0.00311   0.00344   1.95548
   A29        1.89580  -0.00011   0.00023   0.00019   0.00042   1.89622
   A30        1.90417  -0.00010  -0.00021  -0.00033  -0.00054   1.90363
   A31        1.94659   0.00021  -0.00020  -0.00165  -0.00186   1.94474
   A32        2.12773  -0.00023   0.00072   0.00121   0.00193   2.12966
   A33        2.08242  -0.00005  -0.00036  -0.00027  -0.00063   2.08179
   A34        2.07226   0.00027  -0.00034  -0.00091  -0.00125   2.07101
   A35        1.85801  -0.00003  -0.00025  -0.00067  -0.00091   1.85710
   A36        1.90484  -0.00006  -0.00073   0.00063  -0.00012   1.90472
   A37        1.92196   0.00026   0.00044   0.00255   0.00298   1.92494
   A38        1.92214   0.00011   0.00034  -0.00155  -0.00122   1.92092
   A39        1.88520  -0.00001   0.00061  -0.00424  -0.00363   1.88156
   A40        1.96845  -0.00025  -0.00036   0.00304   0.00267   1.97112
   A41        1.99861   0.00047  -0.00109  -0.00204  -0.00314   1.99548
   A42        1.96912  -0.00020  -0.00030  -0.00261  -0.00291   1.96621
   A43        1.90958   0.00002   0.00018   0.00076   0.00095   1.91052
   A44        1.88238  -0.00023   0.00060   0.00084   0.00143   1.88380
   A45        1.83000  -0.00020   0.00093   0.00106   0.00199   1.83199
   A46        1.86459   0.00013  -0.00019   0.00259   0.00240   1.86698
   A47        1.98172   0.00009   0.00073  -0.00072   0.00002   1.98173
   A48        1.39479  -0.00002  -0.00015   0.00019  -0.00002   1.39477
   A49        1.67088   0.00004   0.00171   0.00164   0.00359   1.67447
   A50        1.57690  -0.00010   0.00189  -0.00134   0.00059   1.57749
   A51        2.78494  -0.00002  -0.00557  -0.01548  -0.02110   2.76384
   A52        1.65226   0.00015   0.00003   0.00422   0.00427   1.65653
   A53        2.97169  -0.00011   0.00174  -0.00116   0.00057   2.97226
   A54        3.20597   0.00025   0.00938   0.01394   0.02332   3.22928
    D1        0.72015  -0.00003   0.01160   0.00178   0.01334   0.73349
    D2        2.92676  -0.00011   0.01039  -0.00261   0.00777   2.93452
    D3       -1.36871  -0.00004   0.01055   0.00131   0.01181  -1.35690
    D4       -2.46435   0.00009   0.01284   0.00398   0.01679  -2.44757
    D5       -0.25775   0.00001   0.01164  -0.00041   0.01121  -0.24653
    D6        1.72997   0.00007   0.01180   0.00351   0.01526   1.74523
    D7       -0.04530   0.00002   0.00805  -0.00498   0.00305  -0.04224
    D8        3.13820  -0.00009   0.00679  -0.00715  -0.00035   3.13786
    D9        0.00665  -0.00007  -0.01238   0.00589  -0.00658   0.00007
   D10        3.10587   0.00004  -0.01115   0.00803  -0.00320   3.10267
   D11        3.11953  -0.00005   0.00249  -0.00607  -0.00370   3.11583
   D12        1.02516  -0.00002   0.00310  -0.00599  -0.00302   1.02215
   D13       -1.10729   0.00001   0.00348  -0.00523  -0.00187  -1.10916
   D14        0.96918   0.00002   0.00296  -0.00217   0.00092   0.97010
   D15       -1.12519   0.00005   0.00357  -0.00209   0.00160  -1.12359
   D16        3.02555   0.00009   0.00395  -0.00133   0.00275   3.02829
   D17       -1.71078   0.00012  -0.00052  -0.00286  -0.00338  -1.71416
   D18        2.53282   0.00007  -0.00130  -0.00311  -0.00449   2.52832
   D19        0.37799   0.00005  -0.00460  -0.00514  -0.00985   0.36814
   D20        0.51037  -0.00010  -0.00124  -0.00918  -0.01036   0.50001
   D21       -1.52922  -0.00016  -0.00202  -0.00943  -0.01148  -1.54070
   D22        2.59914  -0.00017  -0.00532  -0.01146  -0.01684   2.58230
   D23        2.61753   0.00002  -0.00206  -0.00611  -0.00809   2.60944
   D24        0.57794  -0.00003  -0.00284  -0.00637  -0.00921   0.56873
   D25       -1.57688  -0.00005  -0.00615  -0.00840  -0.01457  -1.59145
   D26       -0.31067  -0.00005  -0.00068   0.00636   0.00584  -0.30483
   D27        2.47898  -0.00008  -0.00677  -0.01007  -0.01675   2.46222
   D28        1.80895  -0.00012  -0.00239   0.00410   0.00169   1.81064
   D29       -1.68459  -0.00014  -0.00849  -0.01233  -0.02091  -1.70550
   D30       -2.47016  -0.00001  -0.00252   0.00439   0.00198  -2.46818
   D31        0.31949  -0.00003  -0.00862  -0.01205  -0.02062   0.29887
   D32        0.17263   0.00007   0.00703  -0.00689   0.00013   0.17276
   D33       -3.03333  -0.00018  -0.00235  -0.02083  -0.02319  -3.05652
   D34       -1.21042   0.00000  -0.00077  -0.02293  -0.02363  -1.23405
   D35       -1.15371  -0.00001   0.00247   0.01549   0.01797  -1.13575
   D36        2.96739   0.00010   0.00279   0.01818   0.02096   2.98835
   D37        0.89434   0.00004   0.00309   0.01607   0.01916   0.91351
   D38        3.07606  -0.00004   0.00187   0.01258   0.01446   3.09052
   D39        0.91397   0.00007   0.00219   0.01527   0.01746   0.93143
   D40       -1.15907   0.00002   0.00249   0.01317   0.01566  -1.14341
   D41        0.98178   0.00004   0.00185   0.01360   0.01545   0.99723
   D42       -1.18031   0.00015   0.00216   0.01629   0.01845  -1.16186
   D43        3.02984   0.00010   0.00246   0.01418   0.01665   3.04648
   D44       -2.53194   0.00011   0.01598   0.02118   0.03716  -2.49478
   D45       -0.32423   0.00000   0.01526   0.01689   0.03215  -0.29208
   D46        1.65825  -0.00005   0.01575   0.02068   0.03643   1.69467
   D47        0.65234   0.00020   0.01543   0.02033   0.03577   0.68811
   D48        2.86005   0.00009   0.01471   0.01604   0.03076   2.89081
   D49       -1.44066   0.00004   0.01520   0.01984   0.03503  -1.40563
   D50        3.12090   0.00014   0.00203   0.00573   0.00776   3.12866
   D51       -0.06225   0.00004   0.00259   0.00658   0.00917  -0.05308
   D52       -1.32501   0.00003  -0.00486  -0.01647  -0.02133  -1.34634
   D53        2.73330  -0.00025  -0.00368  -0.01255  -0.01623   2.71707
   D54        0.77404   0.00002  -0.00494  -0.01537  -0.02031   0.75373
   D55        0.70872   0.00002  -0.00539  -0.01780  -0.02319   0.68553
   D56       -1.51615  -0.00026  -0.00421  -0.01388  -0.01809  -1.53424
   D57        2.80777   0.00001  -0.00547  -0.01670  -0.02217   2.78560
   D58        2.81610  -0.00008  -0.00463  -0.02227  -0.02690   2.78921
   D59        0.59123  -0.00037  -0.00344  -0.01835  -0.02179   0.56944
   D60       -1.36803  -0.00009  -0.00470  -0.02117  -0.02587  -1.39391
   D61        2.03213  -0.00007  -0.02166   0.01029  -0.01139   2.02074
   D62       -0.76336  -0.00006  -0.01640   0.02560   0.00921  -0.75416
   D63        0.00978  -0.00017  -0.02196   0.01212  -0.00985  -0.00008
   D64       -2.78572  -0.00016  -0.01669   0.02742   0.01074  -2.77498
   D65       -2.11857  -0.00014  -0.02257   0.01508  -0.00750  -2.12607
   D66        1.36911  -0.00013  -0.01730   0.03038   0.01310   1.38221
         Item               Value     Threshold  Converged?
 Maximum Force            0.000467     0.000450     NO 
 RMS     Force            0.000118     0.000300     YES
 Maximum Displacement     0.121934     0.001800     NO 
 RMS     Displacement     0.036284     0.001200     NO 
 Predicted change in Energy=-2.071776D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:55:19 2021, MaxMem=  4294967296 cpu:        46.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.240908   -0.748250   -0.982417
      2          6           0       -2.951090    0.296397   -0.142603
      3          6           0       -4.040931   -0.261484    0.763583
      4          1           0       -4.469644    0.551184    1.339016
      5          1           0       -3.642889   -1.003609    1.449028
      6          1           0       -4.852550   -0.707332    0.196831
      7          7           0       -1.915687    1.038716    0.591196
      8          1           0       -3.396208    0.979417   -0.864232
      9          1           0       -1.829226    0.677814    1.532999
     10          1           0       -2.177273    2.009119    0.685599
     11          8           0       -2.924631   -1.696958   -1.556024
     12          1           0       -3.863489   -1.671028   -1.358344
     13          8           0       -1.037260   -0.697557   -1.168575
     14          1           0        4.712338   -0.799962   -0.105841
     15          6           0        3.856742   -0.738538   -0.771901
     16          8           0        0.915450   -0.394023    1.296305
     17          1           0        1.954302    1.090543   -1.787332
     18          1           0        4.207125   -0.271686   -1.685855
     19          1           0        3.519450   -1.744672   -1.003144
     20          6           0        2.102010   -0.481988    1.072730
     21          1           0        1.482739   -0.456576   -1.709505
     22          7           0        1.655515    0.367937   -1.148226
     23          6           0        2.732037    0.103845   -0.181970
     24          1           0        3.801495   -1.094033    1.692430
     25          8           0        2.880801   -1.059038    1.957551
     26          1           0        3.126246    1.070347    0.126454
     27         29           0       -0.086179    0.890124   -0.264159
     28         17           0        0.530896    3.052891    0.120905
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516883   0.000000
     3  C    2.554514   1.523206   0.000000
     4  H    3.470568   2.136847   1.084134   0.000000
     5  H    2.818277   2.168384   1.085828   1.764372   0.000000
     6  H    2.865829   2.176749   1.085686   1.742144   1.766085
     7  N    2.403180   1.470224   2.497378   2.705479   2.808949
     8  H    2.081710   1.088758   2.145992   2.487961   3.056864
     9  H    2.920694   2.052242   2.523077   2.650561   2.474593
    10  H    3.223260   2.053808   2.938526   2.794189   3.436188
    11  O    1.302517   2.443752   2.947421   3.977746   3.166539
    12  H    1.904103   2.486214   2.553600   3.547027   2.894037
    13  O    1.219013   2.388161   3.597976   4.430421   3.706052
    14  H    7.008472   7.741543   8.812807   9.392656   8.501112
    15  C    6.101290   6.914744   8.059685   8.686084   7.826062
    16  O    3.909047   4.182974   4.986689   5.467584   4.601454
    17  H    4.650680   5.234374   6.654168   7.164638   6.796178
    18  H    6.503773   7.344685   8.604085   9.225686   8.484452
    19  H    5.845940   6.839180   7.904463   8.636104   7.606670
    20  C    4.812012   5.255164   6.154667   6.657702   5.780793
    21  H    3.805165   4.762457   6.055176   6.763130   6.045465
    22  N    4.056535   4.715635   6.041579   6.613435   6.058049
    23  C    5.108518   5.686525   6.848403   7.374125   6.672803
    24  H    6.617024   7.134287   7.941003   8.440579   7.448911
    25  O    5.913704   6.344982   7.069089   7.550128   6.543715
    26  H    5.774359   6.132324   7.317658   7.709564   7.202200
    27  Cu   2.800539   2.928311   4.245294   4.679724   4.378519
    28  Cl   4.832068   4.448811   5.683283   5.722563   5.969890
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439385   0.000000
     8  H    2.468179   2.076952   0.000000
     9  H    3.583917   1.012283   2.879776   0.000000
    10  H    3.843840   1.009465   2.224424   1.616044   0.000000
    11  O    2.787244   3.621110   2.804273   4.047408   4.395273
    12  H    2.079788   3.864887   2.736303   4.244425   4.534810
    13  O    4.052267   2.623561   2.910241   3.133266   3.473281
    14  H    9.570123   6.913560   8.336058   6.903743   7.482249
    15  C    8.763057   6.191737   7.454205   6.296733   6.788465
    16  O    5.880207   3.250424   5.014445   2.956028   3.963961
    17  H    7.314539   4.542785   5.430692   5.050744   4.901946
    18  H    9.263477   6.662653   7.749258   6.906526   7.182368
    19  H    8.520939   6.311092   7.434130   6.395998   7.028190
    20  C    7.013122   4.322766   6.009820   4.124513   4.966664
    21  H    6.620641   4.367886   5.155646   4.771769   5.021141
    22  N    6.732035   4.028526   5.096515   4.407767   4.554850
    23  C    7.637241   4.803448   6.227961   4.906697   5.337047
    24  H    8.790838   6.200605   7.914710   5.905072   6.810942
    25  O    7.939052   5.410526   7.177645   5.037980   6.051079
    26  H    8.174734   5.063405   6.597888   5.166154   5.414910
    27  Cu   5.048036   2.025046   3.365168   2.512581   2.554773
    28  Cl   6.567079   3.203723   4.548839   3.633892   2.956775
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959794   0.000000
    13  O    2.170505   2.995201   0.000000
    14  H    7.825019   8.710472   5.847885   0.000000
    15  C    6.893507   7.798424   4.910222   1.086026   0.000000
    16  O    4.957787   5.613926   3.159247   4.067820   3.612114
    17  H    5.623846   6.454223   3.539717   3.742750   2.827705
    18  H    7.273940   8.197575   5.287014   1.740907   1.084449
    19  H    6.467932   7.391846   4.678400   1.766525   1.086068
    20  C    5.801175   6.550658   3.863280   2.881657   2.558821
    21  H    4.581159   5.493666   2.588643   3.622148   2.567974
    22  N    5.040618   5.887354   2.895985   3.434344   2.492249
    23  C    6.093342   6.930728   3.977842   2.178131   1.524004
    24  H    7.493780   8.269953   5.635254   2.037128   2.490453
    25  O    6.815805   7.540234   5.025388   2.771143   2.916348
    26  H    6.863077   7.653506   4.705035   2.463271   2.147727
    27  Cu   4.052002   4.693060   2.059916   5.089913   4.296157
    28  Cl   6.108504   6.619230   4.264707   5.690373   5.121845
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.576585   0.000000
    18  H    4.443351   2.634612   0.000000
    19  H    3.727269   3.332128   1.763144   0.000000
    20  C    1.210640   3.267204   3.476424   2.812963   0.000000
    21  H    3.059514   1.619260   2.730755   2.511240   2.850434
    22  N    2.665335   1.009895   2.684935   2.821067   2.419582
    23  C    2.394401   2.038536   2.139761   2.170567   1.521317
    24  H    2.996028   4.504801   3.500514   2.787292   1.909679
    25  O    2.177635   4.416247   3.956446   3.105428   1.312406
    26  H    2.898370   2.244200   2.500763   3.058583   2.086681
    27  Cu   2.255514   2.554170   4.669420   4.526457   2.908288
    28  Cl   3.662057   3.085168   5.275591   5.762947   3.983684
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012278   0.000000
    23  C    2.051384   1.470474   0.000000
    24  H    4.166070   3.848625   2.468203   0.000000
    25  O    3.970495   3.630899   2.439667   0.958745   0.000000
    26  H    2.898853   2.069115   1.088417   2.755501   2.819120
    27  Cu   2.522723   2.021819   2.927001   4.783213   4.187863
    28  Cl   4.070966   3.175601   3.692375   5.510307   5.079692
                   26         27         28
    26  H    0.000000
    27  Cu   3.241100   0.000000
    28  Cl   3.265938   2.281801   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.05D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.341674   -1.060647   -0.594186
      2          6           0       -2.936455    0.109217    0.166464
      3          6           0       -3.960031   -0.284540    1.223538
      4          1           0       -4.306504    0.610444    1.727827
      5          1           0       -3.528884   -0.956257    1.959697
      6          1           0       -4.834357   -0.757485    0.786972
      7          7           0       -1.813936    0.885952    0.712535
      8          1           0       -3.419790    0.720136   -0.594167
      9          1           0       -1.656493    0.637535    1.681151
     10          1           0       -2.031459    1.871690    0.707571
     11          8           0       -3.107144   -2.038978   -0.985946
     12          1           0       -4.023062   -1.946123   -0.714513
     13          8           0       -1.158446   -1.088350   -0.886070
     14          1           0        4.655866   -1.327203   -0.307719
     15          6           0        3.746878   -1.307050   -0.901680
     16          8           0        1.016298   -0.580520    1.348531
     17          1           0        1.827356    0.472211   -1.971996
     18          1           0        4.030502   -0.970373   -1.892758
     19          1           0        3.354801   -2.317068   -0.977053
     20          6           0        2.174256   -0.749442    1.038294
     21          1           0        1.310071   -1.030841   -1.663367
     22          7           0        1.561454   -0.153574   -1.225285
     23          6           0        2.709989   -0.348734   -0.328026
     24          1           0        3.899550   -1.360145    1.583523
     25          8           0        3.008062   -1.251015    1.918976
     26          1           0        3.164213    0.628656   -0.176231
     27         29           0       -0.074630    0.551129   -0.269056
     28         17           0        0.650700    2.713735   -0.208671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7326583      0.3378517      0.2899924
 Leave Link  202 at Mon Jul 26 22:55:19 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.9458899712 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2154
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.53D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     126
 GePol: Fraction of low-weight points (<1% of avg)   =       5.85%
 GePol: Cavity surface area                          =    292.833 Ang**2
 GePol: Cavity volume                                =    304.221 Ang**3
 Leave Link  301 at Mon Jul 26 22:55:19 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.85D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.51D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:55:21 2021, MaxMem=  4294967296 cpu:        32.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:55:22 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001062   -0.001028    0.000880 Ang=   0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05294554245    
 Leave Link  401 at Mon Jul 26 22:55:28 2021, MaxMem=  4294967296 cpu:        82.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13919148.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2122.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.27D-15 for   1863   1098.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2151.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.02D-06 for   1554   1542.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for   1366.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.17D-15 for   1262    904.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for    785.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.83D-16 for   2154    983.
 E= -2747.58714332183    
 DIIS: error= 3.03D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58714332183     IErMin= 1 ErrMin= 3.03D-03
 ErrMax= 3.03D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02
 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.01D-03 MaxDP=3.59D-01              OVMax= 8.68D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.34D-03    CP:  9.82D-01
 E= -2747.58969083187     Delta-E=       -0.002547510035 Rises=F Damp=F
 DIIS: error= 1.68D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58969083187     IErMin= 2 ErrMin= 1.68D-04
 ErrMax= 1.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
 Coeff-Com: -0.404D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.404D-01 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.23D-04 MaxDP=5.75D-02 DE=-2.55D-03 OVMax= 2.82D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  9.79D-01  1.15D+00
 E= -2747.58979139959     Delta-E=       -0.000100567718 Rises=F Damp=F
 DIIS: error= 7.35D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58979139959     IErMin= 3 ErrMin= 7.35D-05
 ErrMax= 7.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-05 BMatP= 1.85D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-01 0.170D+00 0.843D+00
 Coeff:     -0.132D-01 0.170D+00 0.843D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.58D-05 MaxDP=9.96D-03 DE=-1.01D-04 OVMax= 1.08D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.15D-05    CP:  9.79D-01  1.13D+00  9.03D-01
 E= -2747.58979737306     Delta-E=       -0.000005973470 Rises=F Damp=F
 DIIS: error= 8.23D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58979737306     IErMin= 3 ErrMin= 7.35D-05
 ErrMax= 8.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 3.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-03-0.118D+00 0.511D+00 0.606D+00
 Coeff:      0.421D-03-0.118D+00 0.511D+00 0.606D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.93D-05 MaxDP=1.02D-02 DE=-5.97D-06 OVMax= 5.42D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  9.78D-01  1.16D+00  1.14D+00  5.41D-01
 E= -2747.58980274447     Delta-E=       -0.000005371418 Rises=F Damp=F
 DIIS: error= 2.14D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58980274447     IErMin= 5 ErrMin= 2.14D-05
 ErrMax= 2.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 2.89D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.710D-03-0.588D-01 0.189D+00 0.265D+00 0.604D+00
 Coeff:      0.710D-03-0.588D-01 0.189D+00 0.265D+00 0.604D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.48D-03 DE=-5.37D-06 OVMax= 2.79D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.28D-06    CP:  9.78D-01  1.15D+00  1.11D+00  7.00D-01  7.70D-01
 E= -2747.58980327029     Delta-E=       -0.000000525822 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58980327029     IErMin= 6 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-07 BMatP= 1.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03 0.144D-01-0.919D-01-0.912D-01 0.239D+00 0.929D+00
 Coeff:      0.158D-03 0.144D-01-0.919D-01-0.912D-01 0.239D+00 0.929D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.55D-05 MaxDP=1.82D-03 DE=-5.26D-07 OVMax= 4.57D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.46D-06    CP:  9.78D-01  1.16D+00  1.12D+00  6.73D-01  1.19D+00
                    CP:  1.43D+00
 E= -2747.58980384822     Delta-E=       -0.000000577920 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58980384822     IErMin= 6 ErrMin= 1.49D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 4.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-03 0.233D-01-0.912D-01-0.113D+00-0.921D-01 0.353D+00
 Coeff-Com:  0.921D+00
 Coeff:     -0.148D-03 0.233D-01-0.912D-01-0.113D+00-0.921D-01 0.353D+00
 Coeff:      0.921D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.29D-05 MaxDP=1.43D-03 DE=-5.78D-07 OVMax= 4.55D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.96D-06    CP:  9.78D-01  1.16D+00  1.11D+00  7.14D-01  1.41D+00
                    CP:  2.13D+00  1.64D+00
 E= -2747.58980429876     Delta-E=       -0.000000450541 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58980429876     IErMin= 8 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 2.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-03-0.264D-02 0.367D-01 0.302D-01-0.204D+00-0.533D+00
 Coeff-Com:  0.290D+00 0.138D+01
 Coeff:     -0.163D-03-0.264D-02 0.367D-01 0.302D-01-0.204D+00-0.533D+00
 Coeff:      0.290D+00 0.138D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.91D-05 MaxDP=2.07D-03 DE=-4.51D-07 OVMax= 7.25D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.06D-06    CP:  9.78D-01  1.16D+00  1.11D+00  7.30D-01  1.79D+00
                    CP:  2.92D+00  2.77D+00  2.28D+00
 E= -2747.58980486704     Delta-E=       -0.000000568288 Rises=F Damp=F
 DIIS: error= 9.20D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58980486704     IErMin= 9 ErrMin= 9.20D-06
 ErrMax= 9.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-08 BMatP= 1.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-03-0.305D-01 0.125D+00 0.151D+00 0.480D-01-0.631D+00
 Coeff-Com: -0.109D+01 0.478D+00 0.195D+01
 Coeff:      0.140D-03-0.305D-01 0.125D+00 0.151D+00 0.480D-01-0.631D+00
 Coeff:     -0.109D+01 0.478D+00 0.195D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.59D-05 MaxDP=3.97D-03 DE=-5.68D-07 OVMax= 1.36D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  9.77D-01  1.16D+00  1.10D+00  7.80D-01  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00
 E= -2747.58980547547     Delta-E=       -0.000000608422 Rises=F Damp=F
 DIIS: error= 2.68D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58980547547     IErMin=10 ErrMin= 2.68D-06
 ErrMax= 2.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 9.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.113D-01 0.368D-01 0.480D-01 0.945D-01-0.781D-01
 Coeff-Com: -0.507D+00-0.297D+00 0.777D+00 0.936D+00
 Coeff:      0.110D-03-0.113D-01 0.368D-01 0.480D-01 0.945D-01-0.781D-01
 Coeff:     -0.507D+00-0.297D+00 0.777D+00 0.936D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=1.96D-03 DE=-6.08D-07 OVMax= 5.07D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.71D-06    CP:  9.77D-01  1.17D+00  1.10D+00  7.94D-01  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2747.58980555048     Delta-E=       -0.000000075019 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58980555048     IErMin=11 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 2.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-06 0.327D-02-0.157D-01-0.185D-01 0.165D-01 0.101D+00
 Coeff-Com:  0.979D-01-0.170D+00-0.199D+00 0.226D+00 0.958D+00
 Coeff:     -0.455D-06 0.327D-02-0.157D-01-0.185D-01 0.165D-01 0.101D+00
 Coeff:      0.979D-01-0.170D+00-0.199D+00 0.226D+00 0.958D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.54D-06 MaxDP=6.46D-04 DE=-7.50D-08 OVMax= 1.07D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.79D-07    CP:  9.77D-01  1.17D+00  1.10D+00  7.99D-01  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.43D+00
 E= -2747.58980555694     Delta-E=       -0.000000006460 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58980555694     IErMin=11 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 3.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-04 0.199D-02-0.779D-02-0.986D-02-0.343D-02 0.326D-01
 Coeff-Com:  0.773D-01-0.212D-01-0.126D+00-0.275D-01 0.272D+00 0.812D+00
 Coeff:     -0.106D-04 0.199D-02-0.779D-02-0.986D-02-0.343D-02 0.326D-01
 Coeff:      0.773D-01-0.212D-01-0.126D+00-0.275D-01 0.272D+00 0.812D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.37D-07 MaxDP=1.07D-04 DE=-6.46D-09 OVMax= 2.38D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  9.77D-01  1.17D+00  1.10D+00  8.00D-01  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.54D+00  1.22D+00
 E= -2747.58980555866     Delta-E=       -0.000000001720 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58980555866     IErMin=13 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-10 BMatP= 1.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05-0.176D-02 0.874D-02 0.992D-02-0.891D-02-0.610D-01
 Coeff-Com: -0.480D-01 0.962D-01 0.112D+00-0.143D+00-0.555D+00 0.111D+00
 Coeff-Com:  0.148D+01
 Coeff:     -0.109D-05-0.176D-02 0.874D-02 0.992D-02-0.891D-02-0.610D-01
 Coeff:     -0.480D-01 0.962D-01 0.112D+00-0.143D+00-0.555D+00 0.111D+00
 Coeff:      0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=2.40D-04 DE=-1.72D-09 OVMax= 3.83D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  9.77D-01  1.17D+00  1.10D+00  8.02D-01  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.75D+00  1.61D+00  2.81D+00
 E= -2747.58980556146     Delta-E=       -0.000000002797 Rises=F Damp=F
 DIIS: error= 9.09D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58980556146     IErMin=14 ErrMin= 9.09D-07
 ErrMax= 9.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 8.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.268D-02 0.111D-01 0.138D-01 0.136D-04-0.548D-01
 Coeff-Com: -0.954D-01 0.564D-01 0.169D+00-0.263D-01-0.494D+00-0.794D+00
 Coeff-Com:  0.550D+00 0.167D+01
 Coeff:      0.101D-04-0.268D-02 0.111D-01 0.138D-01 0.136D-04-0.548D-01
 Coeff:     -0.954D-01 0.564D-01 0.169D+00-0.263D-01-0.494D+00-0.794D+00
 Coeff:      0.550D+00 0.167D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=4.25D-04 DE=-2.80D-09 OVMax= 6.64D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.10D-07    CP:  9.77D-01  1.17D+00  1.10D+00  8.06D-01  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  2.09D+00  2.20D+00  3.00D+00  2.63D+00
 E= -2747.58980556443     Delta-E=       -0.000000002971 Rises=F Damp=F
 DIIS: error= 4.71D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58980556443     IErMin=15 ErrMin= 4.71D-07
 ErrMax= 4.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 5.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-05-0.374D-03 0.556D-03 0.159D-02 0.440D-02 0.109D-01
 Coeff-Com: -0.251D-01-0.286D-01 0.221D-01 0.778D-01 0.701D-01-0.529D+00
 Coeff-Com: -0.619D+00 0.959D+00 0.105D+01
 Coeff:      0.611D-05-0.374D-03 0.556D-03 0.159D-02 0.440D-02 0.109D-01
 Coeff:     -0.251D-01-0.286D-01 0.221D-01 0.778D-01 0.701D-01-0.529D+00
 Coeff:     -0.619D+00 0.959D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.86D-04 DE=-2.97D-09 OVMax= 5.00D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  9.77D-01  1.17D+00  1.10D+00  8.10D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  2.33D+00  2.70D+00  3.00D+00  3.00D+00  1.79D+00
 E= -2747.58980556549     Delta-E=       -0.000000001060 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58980556549     IErMin=16 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-11 BMatP= 2.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-05 0.829D-03-0.377D-02-0.413D-02 0.427D-03 0.245D-01
 Coeff-Com:  0.229D-01-0.279D-01-0.521D-01 0.368D-01 0.195D+00 0.934D-01
 Coeff-Com: -0.390D+00-0.248D+00 0.339D+00 0.101D+01
 Coeff:     -0.159D-05 0.829D-03-0.377D-02-0.413D-02 0.427D-03 0.245D-01
 Coeff:      0.229D-01-0.279D-01-0.521D-01 0.368D-01 0.195D+00 0.934D-01
 Coeff:     -0.390D+00-0.248D+00 0.339D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.15D-07 MaxDP=8.93D-05 DE=-1.06D-09 OVMax= 1.90D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.21D-08    CP:  9.77D-01  1.17D+00  1.10D+00  8.12D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  2.41D+00  2.94D+00  3.00D+00  3.00D+00  2.11D+00
                    CP:  1.57D+00
 E= -2747.58980556569     Delta-E=       -0.000000000202 Rises=F Damp=F
 DIIS: error= 4.15D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58980556569     IErMin=17 ErrMin= 4.15D-08
 ErrMax= 4.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-12 BMatP= 4.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05 0.234D-03-0.949D-03-0.107D-02-0.792D-03 0.494D-02
 Coeff-Com:  0.738D-02-0.220D-02-0.150D-01 0.162D-03 0.361D-01 0.798D-01
 Coeff-Com: -0.163D-01-0.164D+00-0.451D-01 0.225D+00 0.892D+00
 Coeff:     -0.106D-05 0.234D-03-0.949D-03-0.107D-02-0.792D-03 0.494D-02
 Coeff:      0.738D-02-0.220D-02-0.150D-01 0.162D-03 0.361D-01 0.798D-01
 Coeff:     -0.163D-01-0.164D+00-0.451D-01 0.225D+00 0.892D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=2.52D-05 DE=-2.02D-10 OVMax= 2.48D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.99D-08    CP:  9.77D-01  1.17D+00  1.10D+00  8.13D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.43D+00  2.97D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.72D+00  1.37D+00
 E= -2747.58980556564     Delta-E=        0.000000000057 Rises=F Damp=F
 DIIS: error= 2.33D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58980556569     IErMin=18 ErrMin= 2.33D-08
 ErrMax= 2.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 5.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-06-0.174D-03 0.789D-03 0.916D-03-0.446D-03-0.485D-02
 Coeff-Com: -0.522D-02 0.704D-02 0.104D-01-0.866D-02-0.432D-01-0.156D-01
 Coeff-Com:  0.944D-01 0.430D-01-0.877D-01-0.221D+00 0.852D-01 0.115D+01
 Coeff:      0.257D-06-0.174D-03 0.789D-03 0.916D-03-0.446D-03-0.485D-02
 Coeff:     -0.522D-02 0.704D-02 0.104D-01-0.866D-02-0.432D-01-0.156D-01
 Coeff:      0.944D-01 0.430D-01-0.877D-01-0.221D+00 0.852D-01 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.66D-08 MaxDP=9.54D-06 DE= 5.73D-11 OVMax= 1.07D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  9.77D-01  1.17D+00  1.10D+00  8.13D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.80D+00  1.71D+00  1.66D+00
 E= -2747.58980556570     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58980556570     IErMin=19 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 1.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-06-0.178D-04 0.625D-04 0.772D-04 0.123D-03-0.165D-03
 Coeff-Com: -0.692D-03-0.288D-03 0.113D-02 0.960D-03-0.983D-03-0.108D-01
 Coeff-Com: -0.752D-02 0.203D-01 0.165D-01-0.710D-02-0.144D+00-0.142D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.137D-06-0.178D-04 0.625D-04 0.772D-04 0.123D-03-0.165D-03
 Coeff:     -0.692D-03-0.288D-03 0.113D-02 0.960D-03-0.983D-03-0.108D-01
 Coeff:     -0.752D-02 0.203D-01 0.165D-01-0.710D-02-0.144D+00-0.142D+00
 Coeff:      0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.70D-08 MaxDP=6.14D-06 DE=-6.46D-11 OVMax= 5.66D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.26D-09    CP:  9.77D-01  1.17D+00  1.10D+00  8.13D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.81D+00  1.84D+00  1.85D+00  1.46D+00
 E= -2747.58980556564     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58980556570     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-13 BMatP= 2.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.957D-07 0.552D-04-0.246D-03-0.291D-03 0.140D-03 0.147D-02
 Coeff-Com:  0.169D-02-0.211D-02-0.330D-02 0.250D-02 0.134D-01 0.637D-02
 Coeff-Com: -0.276D-01-0.165D-01 0.245D-01 0.690D-01-0.103D-01-0.325D+00
 Coeff-Com: -0.182D+00 0.145D+01
 Coeff:     -0.957D-07 0.552D-04-0.246D-03-0.291D-03 0.140D-03 0.147D-02
 Coeff:      0.169D-02-0.211D-02-0.330D-02 0.250D-02 0.134D-01 0.637D-02
 Coeff:     -0.276D-01-0.165D-01 0.245D-01 0.690D-01-0.103D-01-0.325D+00
 Coeff:     -0.182D+00 0.145D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.02D-06 DE= 6.46D-11 OVMax= 5.75D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58980556583     Delta-E=       -0.000000000190 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58980556583     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-14 BMatP= 1.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-05 0.157D-04 0.126D-04-0.452D-04-0.244D-03 0.607D-04
 Coeff-Com:  0.453D-03 0.126D-03-0.914D-03-0.178D-02 0.372D-02 0.814D-02
 Coeff-Com: -0.658D-02-0.109D-01-0.845D-02 0.616D-01 0.126D+00-0.581D+00
 Coeff-Com: -0.197D+00 0.161D+01
 Coeff:     -0.219D-05 0.157D-04 0.126D-04-0.452D-04-0.244D-03 0.607D-04
 Coeff:      0.453D-03 0.126D-03-0.914D-03-0.178D-02 0.372D-02 0.814D-02
 Coeff:     -0.658D-02-0.109D-01-0.845D-02 0.616D-01 0.126D+00-0.581D+00
 Coeff:     -0.197D+00 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=2.98D-06 DE=-1.90D-10 OVMax= 6.02D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00
 E= -2747.58980556578     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 8.43D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58980556583     IErMin=20 ErrMin= 8.43D-09
 ErrMax= 8.43D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-14 BMatP= 9.23D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.903D-05 0.737D-05-0.854D-04-0.222D-03 0.880D-04 0.564D-03
 Coeff-Com:  0.117D-03-0.112D-02-0.276D-02 0.241D-02 0.104D-01-0.275D-02
 Coeff-Com: -0.133D-01-0.212D-01 0.452D-01 0.191D+00-0.242D+00-0.915D+00
 Coeff-Com:  0.865D+00 0.108D+01
 Coeff:      0.903D-05 0.737D-05-0.854D-04-0.222D-03 0.880D-04 0.564D-03
 Coeff:      0.117D-03-0.112D-02-0.276D-02 0.241D-02 0.104D-01-0.275D-02
 Coeff:     -0.133D-01-0.212D-01 0.452D-01 0.191D+00-0.242D+00-0.915D+00
 Coeff:      0.865D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=3.35D-06 DE= 5.18D-11 OVMax= 5.84D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.61D-09    CP:  1.00D+00  2.00D+00
 E= -2747.58980556585     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 5.04D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58980556585     IErMin=20 ErrMin= 5.04D-09
 ErrMax= 5.04D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 5.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.25D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.30D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.63D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.08D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.11D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.234D-04 0.922D-04 0.675D-04-0.120D-02-0.113D-02 0.257D-02
 Coeff-Com:  0.236D-02-0.109D-02-0.295D-01-0.445D-01 0.280D+00 0.459D-01
 Coeff-Com: -0.818D+00 0.735D-01 0.149D+01
 Coeff:     -0.234D-04 0.922D-04 0.675D-04-0.120D-02-0.113D-02 0.257D-02
 Coeff:      0.236D-02-0.109D-02-0.295D-01-0.445D-01 0.280D+00 0.459D-01
 Coeff:     -0.818D+00 0.735D-01 0.149D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=2.52D-06 DE=-7.28D-11 OVMax= 4.78D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.04D-09    CP:  1.00D+00  2.68D+00  2.54D+00
 E= -2747.58980556578     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 2.41D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58980556585     IErMin=16 ErrMin= 2.41D-09
 ErrMax= 2.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-15 BMatP= 2.22D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.94D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.728D-04 0.175D-05-0.717D-03-0.126D-02 0.814D-03 0.230D-02
 Coeff-Com:  0.453D-02-0.549D-02-0.352D-01 0.605D-01 0.223D+00-0.223D+00
 Coeff-Com: -0.364D+00-0.126D+00 0.146D+01
 Coeff:      0.728D-04 0.175D-05-0.717D-03-0.126D-02 0.814D-03 0.230D-02
 Coeff:      0.453D-02-0.549D-02-0.352D-01 0.605D-01 0.223D+00-0.223D+00
 Coeff:     -0.364D+00-0.126D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.41D-08 MaxDP=1.91D-06 DE= 7.28D-11 OVMax= 2.69D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.84D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -2747.58980556581     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 8.44D-10 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58980556585     IErMin=16 ErrMin= 8.44D-10
 ErrMax= 8.44D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 6.96D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.58D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.111D-04 0.215D-03 0.923D-04-0.573D-03-0.178D-03 0.123D-02
 Coeff-Com:  0.372D-02-0.792D-02-0.500D-01 0.945D-01 0.117D+00-0.144D+00
 Coeff-Com: -0.402D+00 0.408D+00 0.980D+00
 Coeff:      0.111D-04 0.215D-03 0.923D-04-0.573D-03-0.178D-03 0.123D-02
 Coeff:      0.372D-02-0.792D-02-0.500D-01 0.945D-01 0.117D+00-0.144D+00
 Coeff:     -0.402D+00 0.408D+00 0.980D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.86D-09 MaxDP=3.59D-07 DE=-3.73D-11 OVMax= 8.57D-08

 Error on total polarization charges =  0.01453
 SCF Done:  E(UBHandHLYP) =  -2747.58980557     A.U. after   25 cycles
            NFock= 25  Conv=0.29D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180262378D+03 PE=-9.637156770528D+03 EE= 2.585440812613D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:59:13 2021, MaxMem=  4294967296 cpu:      3537.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13686910D+03


 **** Warning!!: The largest beta MO coefficient is  0.13343586D+03

 Leave Link  801 at Mon Jul 26 22:59:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:59:14 2021, MaxMem=  4294967296 cpu:        19.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:59:14 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:03:39 2021, MaxMem=  4294967296 cpu:      4168.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.74D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-01 1.75D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-03 8.03D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-05 6.45D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-07 4.40D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-09 4.42D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-11 3.58D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-15 3.36D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D-14 1.06D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:21:12 2021, MaxMem=  4294967296 cpu:     16820.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Mon Jul 26 23:21:23 2021, MaxMem=  4294967296 cpu:       155.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:21:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:24:55 2021, MaxMem=  4294967296 cpu:      3353.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.59518294D+00-2.41178500D+00-7.15990425D-01
 Polarizability= 1.79746173D+02 1.86999576D+00 1.51191960D+02
                -6.19016659D+00 2.52208122D+00 1.36611132D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000013145    0.000113966   -0.000200861
      2        6          -0.000049842    0.000153145    0.000109812
      3        6           0.000013366   -0.000033419    0.000012324
      4        1           0.000037854    0.000007471    0.000023968
      5        1           0.000016068    0.000026576   -0.000000032
      6        1           0.000023750   -0.000012089   -0.000091986
      7        7           0.000003463    0.000115864    0.000172439
      8        1           0.000044828   -0.000049623    0.000040181
      9        1          -0.000013430   -0.000021796   -0.000012583
     10        1          -0.000030839    0.000012604   -0.000046144
     11        8          -0.000009710    0.000023708   -0.000019250
     12        1          -0.000044439   -0.000183029    0.000005990
     13        8          -0.000034020   -0.000087441   -0.000013460
     14        1          -0.000080689    0.000008346   -0.000000120
     15        6          -0.000028214   -0.000052521    0.000007150
     16        8          -0.000009469    0.000011654    0.000000006
     17        1           0.000003670    0.000021185   -0.000028419
     18        1          -0.000005389    0.000000267    0.000006034
     19        1          -0.000006582    0.000036219    0.000009620
     20        6           0.000056898    0.000107569   -0.000007539
     21        1          -0.000016626   -0.000081078    0.000016066
     22        7          -0.000022536   -0.000049752    0.000028340
     23        6           0.000068053   -0.000028025    0.000032053
     24        1           0.000031774   -0.000005531   -0.000078308
     25        8          -0.000012812    0.000008271   -0.000003037
     26        1          -0.000005890   -0.000015892    0.000004035
     27       29           0.000056411   -0.000029334    0.000026294
     28       17           0.000001206    0.000002683    0.000007429
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000200861 RMS     0.000055837
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 23:24:55 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000279651 RMS     0.000062895
 Search for a local minimum.
 Step number  16 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62895D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.43D-05 DEPred=-2.07D-05 R= 2.14D+00
 TightC=F SS=  1.41D+00  RLast= 1.44D-01 DXNew= 5.0454D+00 4.3198D-01
 Trust test= 2.14D+00 RLast= 1.44D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  1  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00103   0.00189   0.00268   0.00277   0.00337
     Eigenvalues ---    0.00449   0.00484   0.01197   0.01288   0.01339
     Eigenvalues ---    0.01482   0.02328   0.02733   0.02938   0.03254
     Eigenvalues ---    0.03437   0.03739   0.04011   0.04065   0.04351
     Eigenvalues ---    0.04538   0.04714   0.04810   0.04884   0.05436
     Eigenvalues ---    0.05509   0.05735   0.06110   0.06132   0.06968
     Eigenvalues ---    0.07123   0.07400   0.08111   0.08634   0.09201
     Eigenvalues ---    0.09405   0.09832   0.10382   0.11408   0.11864
     Eigenvalues ---    0.13181   0.13282   0.14707   0.15754   0.15981
     Eigenvalues ---    0.16956   0.17112   0.17239   0.18466   0.20246
     Eigenvalues ---    0.24163   0.24733   0.25799   0.26390   0.30237
     Eigenvalues ---    0.31717   0.32522   0.34575   0.34729   0.35974
     Eigenvalues ---    0.36079   0.36230   0.36334   0.36372   0.36387
     Eigenvalues ---    0.36932   0.36934   0.46923   0.46994   0.48006
     Eigenvalues ---    0.48089   0.49396   0.51068   0.56030   0.56372
     Eigenvalues ---    0.77710   0.83256   0.91176
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-1.93843587D-06.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  3.98D-04 SmlDif=  1.00D-05
 RMS Error=  0.3030084507D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.80325    0.06189    0.21246    0.02512   -0.10272
 Iteration  1 RMS(Cart)=  0.00899233 RMS(Int)=  0.00005277
 Iteration  2 RMS(Cart)=  0.00004146 RMS(Int)=  0.00004715
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004715
 ITry= 1 IFail=0 DXMaxC= 3.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86649   0.00012   0.00037  -0.00010   0.00022   2.86671
    R2        2.46140   0.00015  -0.00008   0.00010   0.00002   2.46142
    R3        2.30360  -0.00008   0.00011  -0.00006   0.00008   2.30368
    R4        2.87844  -0.00007   0.00021  -0.00045  -0.00022   2.87823
    R5        2.77832   0.00007   0.00010   0.00004   0.00007   2.77839
    R6        2.05745  -0.00006  -0.00011  -0.00010  -0.00019   2.05726
    R7        2.04872   0.00000   0.00007  -0.00006   0.00001   2.04873
    R8        2.05192  -0.00001   0.00005  -0.00016  -0.00011   2.05180
    R9        2.05165   0.00004  -0.00013   0.00015   0.00001   2.05166
   R10        4.05534  -0.00003  -0.00034   0.00013  -0.00023   4.05510
   R11        1.91294   0.00000   0.00000  -0.00004  -0.00005   1.91289
   R12        1.90761   0.00001  -0.00004   0.00004   0.00000   1.90761
   R13        3.82678   0.00008   0.00008   0.00060   0.00067   3.82746
   R14        1.81375   0.00004  -0.00001   0.00006   0.00005   1.81380
   R15        3.89268   0.00003  -0.00116  -0.00012  -0.00120   3.89148
   R16        2.05229  -0.00006  -0.00002  -0.00013  -0.00014   2.05215
   R17        2.04931  -0.00001   0.00001  -0.00004  -0.00003   2.04928
   R18        2.05237  -0.00004  -0.00004  -0.00009  -0.00013   2.05224
   R19        2.87995  -0.00010  -0.00001  -0.00024  -0.00024   2.87971
   R20        2.28778   0.00001  -0.00004   0.00010   0.00006   2.28784
   R21        1.90843   0.00003   0.00005   0.00007   0.00012   1.90855
   R22        2.87487  -0.00014  -0.00017  -0.00013  -0.00030   2.87458
   R23        2.48009  -0.00004   0.00013  -0.00012   0.00000   2.48009
   R24        1.91293   0.00006   0.00005   0.00009   0.00014   1.91307
   R25        2.77879  -0.00001  -0.00001  -0.00011  -0.00012   2.77867
   R26        3.82068  -0.00002   0.00009  -0.00034  -0.00024   3.82044
   R27        2.05681  -0.00001  -0.00005  -0.00006  -0.00011   2.05670
   R28        1.81176   0.00005   0.00000   0.00008   0.00008   1.81185
   R29        4.31198   0.00000   0.00041  -0.00012   0.00028   4.31226
    A1        2.09401   0.00020   0.00017   0.00018   0.00046   2.09446
    A2        2.11553  -0.00005   0.00010   0.00012   0.00001   2.11554
    A3        2.07299  -0.00014  -0.00026  -0.00029  -0.00045   2.07254
    A4        1.99558  -0.00011   0.00086  -0.00167  -0.00070   1.99488
    A5        1.86955   0.00008   0.00007   0.00087   0.00071   1.87025
    A6        1.83018  -0.00002   0.00009  -0.00038  -0.00026   1.82992
    A7        1.97347   0.00003  -0.00004   0.00015   0.00020   1.97367
    A8        1.87757  -0.00003  -0.00072   0.00067  -0.00002   1.87755
    A9        1.90092  -0.00001  -0.00043   0.00039  -0.00004   1.90088
   A10        1.94292   0.00000   0.00052  -0.00074  -0.00022   1.94270
   A11        1.95489  -0.00008  -0.00011  -0.00032  -0.00043   1.95446
   A12        1.89888   0.00000  -0.00017   0.00028   0.00010   1.89898
   A13        1.86428   0.00007   0.00035   0.00018   0.00053   1.86481
   A14        1.65888   0.00002  -0.00141   0.00133  -0.00008   1.65880
   A15        1.89959   0.00003  -0.00017   0.00026   0.00009   1.89969
   A16        2.44015  -0.00002   0.00076  -0.00099  -0.00024   2.43991
   A17        1.63692  -0.00006   0.00072  -0.00090  -0.00019   1.63674
   A18        1.92250   0.00002   0.00030  -0.00037  -0.00001   1.92249
   A19        1.92788  -0.00001  -0.00031  -0.00025  -0.00046   1.92742
   A20        1.96967  -0.00010   0.00012  -0.00038  -0.00051   1.96916
   A21        1.85236   0.00001   0.00019   0.00022   0.00037   1.85272
   A22        1.86466   0.00002  -0.00079   0.00117   0.00045   1.86511
   A23        1.92213   0.00007   0.00050  -0.00031   0.00026   1.92239
   A24        1.98569   0.00028   0.00033   0.00096   0.00129   1.98698
   A25        2.00522   0.00003   0.00030  -0.00009   0.00008   2.00530
   A26        1.86156   0.00003  -0.00004   0.00012   0.00008   1.86164
   A27        1.89954   0.00003   0.00022   0.00003   0.00026   1.89980
   A28        1.95548  -0.00006  -0.00044  -0.00028  -0.00071   1.95477
   A29        1.89622   0.00001   0.00004   0.00018   0.00022   1.89644
   A30        1.90363   0.00001  -0.00001   0.00025   0.00024   1.90387
   A31        1.94474  -0.00001   0.00022  -0.00028  -0.00005   1.94468
   A32        2.12966   0.00007   0.00006   0.00010   0.00016   2.12982
   A33        2.08179   0.00009  -0.00006   0.00016   0.00010   2.08189
   A34        2.07101  -0.00016   0.00000  -0.00024  -0.00023   2.07077
   A35        1.85710   0.00003   0.00004   0.00012   0.00017   1.85727
   A36        1.90472  -0.00008  -0.00036   0.00072   0.00036   1.90509
   A37        1.92494   0.00001  -0.00036   0.00139   0.00103   1.92596
   A38        1.92092  -0.00001   0.00038  -0.00028   0.00010   1.92102
   A39        1.88156  -0.00010   0.00091  -0.00230  -0.00139   1.88017
   A40        1.97112   0.00014  -0.00055   0.00030  -0.00026   1.97086
   A41        1.99548  -0.00004   0.00000  -0.00068  -0.00067   1.99480
   A42        1.96621  -0.00007   0.00034  -0.00006   0.00028   1.96649
   A43        1.91052   0.00005  -0.00008   0.00035   0.00027   1.91079
   A44        1.88380   0.00011   0.00008  -0.00034  -0.00025   1.88355
   A45        1.83199  -0.00005   0.00012   0.00034   0.00046   1.83245
   A46        1.86698   0.00001  -0.00053   0.00048  -0.00004   1.86694
   A47        1.98173  -0.00010   0.00035  -0.00037  -0.00002   1.98172
   A48        1.39477   0.00004  -0.00007   0.00057   0.00045   1.39522
   A49        1.67447  -0.00001   0.00018   0.00071   0.00089   1.67537
   A50        1.57749  -0.00016   0.00064  -0.00272  -0.00205   1.57543
   A51        2.76384  -0.00002   0.00202  -0.00532  -0.00332   2.76052
   A52        1.65653   0.00013  -0.00083   0.00212   0.00130   1.65783
   A53        2.97226  -0.00012   0.00056  -0.00215  -0.00160   2.97065
   A54        3.22928   0.00001  -0.00026   0.00197   0.00171   3.23099
    D1        0.73349  -0.00006   0.00235   0.00106   0.00340   0.73689
    D2        2.93452  -0.00004   0.00297   0.00076   0.00372   2.93825
    D3       -1.35690  -0.00005   0.00219   0.00172   0.00388  -1.35302
    D4       -2.44757   0.00000   0.00236   0.00156   0.00391  -2.44365
    D5       -0.24653   0.00002   0.00297   0.00126   0.00423  -0.24230
    D6        1.74523   0.00001   0.00220   0.00222   0.00440   1.74962
    D7       -0.04224  -0.00005   0.00326  -0.00517  -0.00191  -0.04415
    D8        3.13786  -0.00012   0.00324  -0.00566  -0.00242   3.13544
    D9        0.00007  -0.00005  -0.00456   0.00068  -0.00393  -0.00386
   D10        3.10267   0.00002  -0.00454   0.00118  -0.00341   3.09926
   D11        3.11583   0.00001   0.00192  -0.00099   0.00087   3.11670
   D12        1.02215   0.00002   0.00210  -0.00113   0.00090   1.02305
   D13       -1.10916   0.00004   0.00201  -0.00070   0.00124  -1.10792
   D14        0.97010  -0.00003   0.00120  -0.00096   0.00030   0.97040
   D15       -1.12359  -0.00002   0.00137  -0.00110   0.00034  -1.12325
   D16        3.02829   0.00000   0.00129  -0.00068   0.00068   3.02897
   D17       -1.71416   0.00002   0.00093  -0.00375  -0.00282  -1.71698
   D18        2.52832   0.00000   0.00070  -0.00365  -0.00299   2.52534
   D19        0.36814  -0.00001   0.00022  -0.00278  -0.00260   0.36554
   D20        0.50001  -0.00005   0.00207  -0.00514  -0.00305   0.49696
   D21       -1.54070  -0.00006   0.00184  -0.00504  -0.00321  -1.54391
   D22        2.58230  -0.00007   0.00136  -0.00417  -0.00283   2.57948
   D23        2.60944   0.00002   0.00114  -0.00403  -0.00284   2.60659
   D24        0.56873   0.00000   0.00092  -0.00393  -0.00301   0.56572
   D25       -1.59145  -0.00001   0.00044  -0.00306  -0.00262  -1.59407
   D26       -0.30483   0.00000  -0.00186   0.00260   0.00081  -0.30402
   D27        2.46222  -0.00002   0.00020  -0.00312  -0.00288   2.45934
   D28        1.81064  -0.00002  -0.00190   0.00270   0.00078   1.81142
   D29       -1.70550  -0.00005   0.00016  -0.00303  -0.00291  -1.70840
   D30       -2.46818   0.00004  -0.00190   0.00343   0.00159  -2.46659
   D31        0.29887   0.00001   0.00016  -0.00229  -0.00210   0.29677
   D32        0.17276   0.00004   0.00353  -0.00178   0.00174   0.17450
   D33       -3.05652   0.00003   0.00378  -0.00375   0.00003  -3.05649
   D34       -1.23405  -0.00005   0.00456  -0.00839  -0.00383  -1.23788
   D35       -1.13575   0.00005  -0.00201   0.00030  -0.00171  -1.13745
   D36        2.98835   0.00000  -0.00241   0.00135  -0.00106   2.98729
   D37        0.91351   0.00000  -0.00191   0.00054  -0.00137   0.91214
   D38        3.09052   0.00004  -0.00169   0.00015  -0.00153   3.08899
   D39        0.93143  -0.00001  -0.00209   0.00120  -0.00088   0.93055
   D40       -1.14341  -0.00001  -0.00159   0.00040  -0.00119  -1.14461
   D41        0.99723   0.00003  -0.00187  -0.00006  -0.00193   0.99531
   D42       -1.16186  -0.00002  -0.00227   0.00099  -0.00128  -1.16314
   D43        3.04648  -0.00002  -0.00177   0.00019  -0.00159   3.04490
   D44       -2.49478   0.00000   0.00160   0.00125   0.00285  -2.49193
   D45       -0.29208  -0.00004   0.00213   0.00041   0.00253  -0.28955
   D46        1.69467  -0.00001   0.00162   0.00097   0.00259   1.69726
   D47        0.68811  -0.00001   0.00157   0.00043   0.00201   0.69011
   D48        2.89081  -0.00006   0.00210  -0.00041   0.00169   2.89250
   D49       -1.40563  -0.00002   0.00159   0.00015   0.00175  -1.40388
   D50        3.12866  -0.00003  -0.00038  -0.00173  -0.00211   3.12655
   D51       -0.05308  -0.00002  -0.00035  -0.00094  -0.00128  -0.05436
   D52       -1.34634  -0.00003   0.00120   0.00065   0.00185  -1.34449
   D53        2.71707  -0.00001   0.00088   0.00183   0.00271   2.71978
   D54        0.75373  -0.00001   0.00096   0.00137   0.00232   0.75605
   D55        0.68553  -0.00004   0.00126   0.00106   0.00232   0.68785
   D56       -1.53424  -0.00002   0.00094   0.00224   0.00318  -1.53106
   D57        2.78560  -0.00002   0.00102   0.00178   0.00279   2.78839
   D58        2.78921  -0.00008   0.00231  -0.00188   0.00044   2.78965
   D59        0.56944  -0.00005   0.00200  -0.00069   0.00130   0.57074
   D60       -1.39391  -0.00005   0.00207  -0.00116   0.00092  -1.39299
   D61        2.02074  -0.00008  -0.00860  -0.00538  -0.01399   2.00675
   D62       -0.75416  -0.00005  -0.01065   0.00029  -0.01035  -0.76451
   D63       -0.00008  -0.00007  -0.00898  -0.00497  -0.01395  -0.01403
   D64       -2.77498  -0.00004  -0.01102   0.00070  -0.01031  -2.78529
   D65       -2.12607  -0.00009  -0.00973  -0.00321  -0.01294  -2.13902
   D66        1.38221  -0.00006  -0.01177   0.00247  -0.00930   1.37291
         Item               Value     Threshold  Converged?
 Maximum Force            0.000280     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.030679     0.001800     NO 
 RMS     Displacement     0.008993     0.001200     NO 
 Predicted change in Energy=-4.852439D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:24:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.244907   -0.742204   -0.988938
      2          6           0       -2.952282    0.298101   -0.141190
      3          6           0       -4.040939   -0.265039    0.762971
      4          1           0       -4.468611    0.544201    1.343993
      5          1           0       -3.641954   -1.011396    1.443159
      6          1           0       -4.853074   -0.707388    0.194205
      7          7           0       -1.915279    1.035325    0.595554
      8          1           0       -3.398077    0.985748   -0.857836
      9          1           0       -1.829428    0.670353    1.535816
     10          1           0       -2.175241    2.005798    0.693643
     11          8           0       -2.930834   -1.684387   -1.570636
     12          1           0       -3.869728   -1.659375   -1.372886
     13          8           0       -1.040879   -0.694184   -1.173629
     14          1           0        4.714438   -0.794903   -0.106885
     15          6           0        3.856771   -0.740891   -0.770796
     16          8           0        0.920904   -0.390136    1.301823
     17          1           0        1.948708    1.076944   -1.794622
     18          1           0        4.203260   -0.280792   -1.689628
     19          1           0        3.520628   -1.749470   -0.992542
     20          6           0        2.107392   -0.474941    1.076483
     21          1           0        1.477705   -0.469732   -1.701651
     22          7           0        1.652677    0.359668   -1.148171
     23          6           0        2.732653    0.103960   -0.183616
     24          1           0        3.810302   -1.077799    1.695866
     25          8           0        2.890274   -1.043056    1.963477
     26          1           0        3.126085    1.073167    0.117010
     27         29           0       -0.086340    0.886339   -0.261789
     28         17           0        0.534958    3.047688    0.125314
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517000   0.000000
     3  C    2.553939   1.523092   0.000000
     4  H    3.470196   2.136723   1.084140   0.000000
     5  H    2.817676   2.168084   1.085768   1.764392   0.000000
     6  H    2.864188   2.176352   1.085693   1.742498   1.766102
     7  N    2.403930   1.470261   2.497480   2.705710   2.808720
     8  H    2.081539   1.088657   2.145869   2.487781   3.056572
     9  H    2.922726   2.052248   2.522505   2.649150   2.474291
    10  H    3.222956   2.053526   2.939786   2.796205   3.437511
    11  O    1.302527   2.444184   2.948322   3.978244   3.168843
    12  H    1.904904   2.488070   2.556437   3.549062   2.898597
    13  O    1.219057   2.388309   3.596518   4.429600   3.703213
    14  H    7.015218   7.744316   8.814422   9.392903   8.501694
    15  C    6.105577   6.916582   8.059324   8.685377   7.823404
    16  O    3.923505   4.190170   4.992584   5.470067   4.607126
    17  H    4.641642   5.230692   6.649668   7.163568   6.789690
    18  H    6.502517   7.344015   8.601297   9.224143   8.479122
    19  H    5.852862   6.842215   7.903333   8.634134   7.601314
    20  C    4.824926   5.261238   6.159897   6.659882   5.785950
    21  H    3.800006   4.759138   6.047454   6.757417   6.032756
    22  N    4.053472   4.714175   6.038211   6.611739   6.052101
    23  C    5.112792   5.688407   6.849361   7.374659   6.672783
    24  H    6.632221   7.141458   7.948136   8.443642   7.456835
    25  O    5.931050   6.353250   7.077305   7.553564   6.552994
    26  H    5.776353   6.133020   7.319446   7.711335   7.204889
    27  Cu   2.800055   2.928172   4.244368   4.679732   4.376144
    28  Cl   4.830372   4.448831   5.685034   5.726109   5.971556
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439298   0.000000
     8  H    2.467896   2.076894   0.000000
     9  H    3.583368   1.012259   2.879185   0.000000
    10  H    3.844686   1.009465   2.223268   1.616248   0.000000
    11  O    2.786431   3.622232   2.802859   4.050672   4.394923
    12  H    2.080630   3.867303   2.735764   4.248647   4.536003
    13  O    4.050181   2.624078   2.911748   3.134464   3.473238
    14  H    9.572649   6.913487   8.339518   6.904175   7.480137
    15  C    8.763204   6.191802   7.457994   6.296422   6.787787
    16  O    5.887808   3.251875   5.021034   2.956977   3.961881
    17  H    7.307771   4.543685   5.428997   5.052866   4.905221
    18  H    9.260021   6.662638   7.750892   6.906627   7.182879
    19  H    8.521337   6.310802   7.440971   6.393062   7.027673
    20  C    7.020010   4.323666   6.015430   4.125681   4.964029
    21  H    6.612830   4.365168   5.157878   4.766353   5.020927
    22  N    6.727955   4.028325   5.097685   4.407422   4.555763
    23  C    7.638343   4.803938   6.230407   4.908139   5.336103
    24  H    8.800356   6.201472   7.920881   5.906624   6.807331
    25  O    7.949996   5.411490   7.184651   5.039271   6.047101
    26  H    8.175776   5.064167   6.597170   5.170336   5.413535
    27  Cu   5.046746   2.025402   3.366417   2.513243   2.555298
    28  Cl   6.567818   3.205370   4.548291   3.637521   2.958667
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959819   0.000000
    13  O    2.170264   2.995610   0.000000
    14  H    7.834790   8.719976   5.854209   0.000000
    15  C    6.899384   7.804160   4.914411   1.085950   0.000000
    16  O    4.976141   5.631623   3.173153   4.066841   3.610830
    17  H    5.611154   6.443563   3.529895   3.741862   2.827268
    18  H    7.271831   8.195972   5.285655   1.740887   1.084434
    19  H    6.477638   7.400685   4.685485   1.766570   1.086000
    20  C    5.818395   6.567211   3.875911   2.880872   2.558025
    21  H    4.574688   5.488021   2.583110   3.622907   2.569041
    22  N    5.036388   5.884215   2.892490   3.433904   2.492323
    23  C    6.098942   6.936508   3.982048   2.177456   1.523875
    24  H    7.515377   8.290858   5.649347   2.036518   2.489998
    25  O    6.840069   7.563649   5.041538   2.770479   2.915762
    26  H    6.865749   7.656890   4.706683   2.462252   2.147768
    27  Cu   4.051278   4.693530   2.059284   5.089012   4.295938
    28  Cl   6.105776   6.618331   4.262877   5.682207   5.117693
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577244   0.000000
    18  H    4.442364   2.633908   0.000000
    19  H    3.724307   3.332098   1.763216   0.000000
    20  C    1.210671   3.267533   3.475878   2.811143   0.000000
    21  H    3.055686   1.619473   2.732122   2.512787   2.848607
    22  N    2.664614   1.009959   2.684928   2.821689   2.419179
    23  C    2.394388   2.038776   2.139811   2.170362   1.521160
    24  H    2.996126   4.504659   3.500172   2.786143   1.909705
    25  O    2.177730   4.416361   3.956027   3.103935   1.312408
    26  H    2.899631   2.245121   2.501490   3.058440   2.086854
    27  Cu   2.255839   2.554864   4.669217   4.526777   2.908009
    28  Cl   3.654007   3.093328   5.275342   5.759910   3.973184
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012354   0.000000
    23  C    2.051450   1.470409   0.000000
    24  H    4.165799   3.848403   2.467861   0.000000
    25  O    3.969535   3.630652   2.439364   0.958788   0.000000
    26  H    2.899176   2.068984   1.088360   2.754559   2.818412
    27  Cu   2.521581   2.021691   2.926593   4.782684   4.187433
    28  Cl   4.074165   3.177501   3.686575   5.496740   5.065623
                   26         27         28
    26  H    0.000000
    27  Cu   3.240072   0.000000
    28  Cl   3.257720   2.281949   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.16D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.348408   -1.058922   -0.588872
      2          6           0       -2.937745    0.113888    0.171712
      3          6           0       -3.958789   -0.276370    1.232361
      4          1           0       -4.302389    0.620073    1.736036
      5          1           0       -3.526362   -0.947378    1.968330
      6          1           0       -4.834765   -0.749023    0.798776
      7          7           0       -1.812094    0.889533    0.712960
      8          1           0       -3.422186    0.724279   -0.588494
      9          1           0       -1.653897    0.644533    1.682299
     10          1           0       -2.027102    1.875794    0.704050
     11          8           0       -3.117861   -2.034355   -0.980089
     12          1           0       -4.033285   -1.939702   -0.707522
     13          8           0       -1.165321   -1.092123   -0.880938
     14          1           0        4.656029   -1.327893   -0.308176
     15          6           0        3.743827   -1.318893   -0.897323
     16          8           0        1.023852   -0.566390    1.355135
     17          1           0        1.816592    0.440983   -1.984542
     18          1           0        4.021250   -0.997407   -1.895161
     19          1           0        3.352952   -2.330506   -0.954336
     20          6           0        2.181019   -0.735550    1.041964
     21          1           0        1.300966   -1.056908   -1.648166
     22          7           0        1.555312   -0.172596   -1.226075
     23          6           0        2.708973   -0.353369   -0.332493
     24          1           0        3.910675   -1.334019    1.587032
     25          8           0        3.020751   -1.221660    1.925684
     26          1           0        3.162652    0.626644   -0.197304
     27         29           0       -0.075559    0.545267   -0.271002
     28         17           0        0.655466    2.706514   -0.227318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7348103      0.3369483      0.2900025
 Leave Link  202 at Mon Jul 26 23:24:56 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8815519521 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2161
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.17D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.11%
 GePol: Cavity surface area                          =    292.799 Ang**2
 GePol: Cavity volume                                =    304.193 Ang**3
 Leave Link  301 at Mon Jul 26 23:24:56 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.53D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:24:57 2021, MaxMem=  4294967296 cpu:        11.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:24:57 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003643   -0.000776    0.000379 Ang=   0.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05291158449    
 Leave Link  401 at Mon Jul 26 23:25:00 2021, MaxMem=  4294967296 cpu:        37.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14009763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for    292.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.50D-15 for   1788   1257.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for    292.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.74D-12 for   1655   1610.
 E= -2747.58959184608    
 DIIS: error= 1.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58959184608     IErMin= 1 ErrMin= 1.33D-03
 ErrMax= 1.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 2.71D-03
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 GapD=    0.474 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.88D-04 MaxDP=1.28D-01              OVMax= 2.24D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.37D-04    CP:  9.95D-01
 E= -2747.58980278091     Delta-E=       -0.000210934822 Rises=F Damp=F
 DIIS: error= 5.23D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58980278091     IErMin= 2 ErrMin= 5.23D-05
 ErrMax= 5.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 2.71D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-01 0.102D+01
 Coeff:     -0.215D-01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.23D-04 MaxDP=2.18D-02 DE=-2.11D-04 OVMax= 7.80D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.72D-05    CP:  9.94D-01  1.17D+00
 E= -2747.58981093672     Delta-E=       -0.000008155810 Rises=F Damp=F
 DIIS: error= 4.65D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58981093672     IErMin= 3 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-06 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-01 0.283D+00 0.727D+00
 Coeff:     -0.100D-01 0.283D+00 0.727D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.38D-05 MaxDP=6.37D-03 DE=-8.16D-06 OVMax= 2.38D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.53D-05    CP:  9.94D-01  1.11D+00  3.86D-01
 E= -2747.58981166837     Delta-E=       -0.000000731652 Rises=F Damp=F
 DIIS: error= 4.36D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58981166837     IErMin= 4 ErrMin= 4.36D-05
 ErrMax= 4.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 5.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.744D-04-0.122D+00 0.458D+00 0.664D+00
 Coeff:     -0.744D-04-0.122D+00 0.458D+00 0.664D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.24D-05 MaxDP=4.21D-03 DE=-7.32D-07 OVMax= 1.95D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.24D-06    CP:  9.94D-01  1.15D+00  7.60D-01  6.42D-01
 E= -2747.58981219073     Delta-E=       -0.000000522362 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58981219073     IErMin= 5 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 3.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-03-0.742D-01 0.196D+00 0.335D+00 0.543D+00
 Coeff:      0.401D-03-0.742D-01 0.196D+00 0.335D+00 0.543D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=5.18D-04 DE=-5.22D-07 OVMax= 8.25D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  9.94D-01  1.15D+00  7.23D-01  7.30D-01  8.34D-01
 E= -2747.58981226664     Delta-E=       -0.000000075910 Rises=F Damp=F
 DIIS: error= 9.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58981226664     IErMin= 6 ErrMin= 9.03D-06
 ErrMax= 9.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 2.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.659D-04 0.261D-01-0.111D+00-0.152D+00 0.413D-01 0.119D+01
 Coeff:      0.659D-04 0.261D-01-0.111D+00-0.152D+00 0.413D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=2.31D-04 DE=-7.59D-08 OVMax= 1.89D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.94D-01  1.15D+00  7.37D-01  7.24D-01  1.16D+00
                    CP:  1.60D+00
 E= -2747.58981236289     Delta-E=       -0.000000096249 Rises=F Damp=F
 DIIS: error= 7.80D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58981236289     IErMin= 7 ErrMin= 7.80D-06
 ErrMax= 7.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 5.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.302D-01-0.867D-01-0.139D+00-0.170D+00 0.247D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.120D-03 0.302D-01-0.867D-01-0.139D+00-0.170D+00 0.247D+00
 Coeff:      0.112D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=3.49D-04 DE=-9.62D-08 OVMax= 1.94D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.94D-01  1.15D+00  7.35D-01  7.34D-01  1.31D+00
                    CP:  2.34D+00  1.47D+00
 E= -2747.58981243963     Delta-E=       -0.000000076744 Rises=F Damp=F
 DIIS: error= 6.38D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58981243963     IErMin= 8 ErrMin= 6.38D-06
 ErrMax= 6.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 3.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-03-0.866D-02 0.577D-01 0.722D-01-0.131D+00-0.995D+00
 Coeff-Com:  0.587D+00 0.142D+01
 Coeff:     -0.124D-03-0.866D-02 0.577D-01 0.722D-01-0.131D+00-0.995D+00
 Coeff:      0.587D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.00D-06 MaxDP=4.03D-04 DE=-7.67D-08 OVMax= 3.24D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  9.94D-01  1.15D+00  7.44D-01  7.28D-01  1.54D+00
                    CP:  3.00D+00  2.55D+00  2.79D+00
 E= -2747.58981253387     Delta-E=       -0.000000094237 Rises=F Damp=F
 DIIS: error= 4.12D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58981253387     IErMin= 9 ErrMin= 4.12D-06
 ErrMax= 4.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 2.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.897D-04-0.335D-01 0.103D+00 0.160D+00 0.131D+00-0.559D+00
 Coeff-Com: -0.938D+00 0.425D+00 0.171D+01
 Coeff:      0.897D-04-0.335D-01 0.103D+00 0.160D+00 0.131D+00-0.559D+00
 Coeff:     -0.938D+00 0.425D+00 0.171D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.50D-06 MaxDP=5.58D-04 DE=-9.42D-08 OVMax= 4.49D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.58D-06    CP:  9.94D-01  1.15D+00  7.59D-01  7.21D-01  1.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2747.58981259746     Delta-E=       -0.000000063589 Rises=F Damp=F
 DIIS: error= 9.66D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58981259746     IErMin=10 ErrMin= 9.66D-07
 ErrMax= 9.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.687D-04-0.128D-01 0.319D-01 0.517D-01 0.903D-01-0.199D-01
 Coeff-Com: -0.526D+00-0.145D+00 0.727D+00 0.803D+00
 Coeff:      0.687D-04-0.128D-01 0.319D-01 0.517D-01 0.903D-01-0.199D-01
 Coeff:     -0.526D+00-0.145D+00 0.727D+00 0.803D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.82D-04 DE=-6.36D-08 OVMax= 1.22D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.28D-07    CP:  9.94D-01  1.15D+00  7.63D-01  7.19D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.29D+00
 E= -2747.58981260215     Delta-E=       -0.000000004695 Rises=F Damp=F
 DIIS: error= 4.26D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58981260215     IErMin=11 ErrMin= 4.26D-07
 ErrMax= 4.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 2.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.385D-02-0.135D-01-0.210D-01-0.387D-02 0.108D+00
 Coeff-Com:  0.788D-01-0.127D+00-0.195D+00 0.202D+00 0.968D+00
 Coeff:     -0.149D-05 0.385D-02-0.135D-01-0.210D-01-0.387D-02 0.108D+00
 Coeff:      0.788D-01-0.127D+00-0.195D+00 0.202D+00 0.968D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.40D-07 MaxDP=4.87D-05 DE=-4.69D-09 OVMax= 3.94D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  9.94D-01  1.15D+00  7.65D-01  7.18D-01  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.21D+00
 E= -2747.58981260283     Delta-E=       -0.000000000674 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58981260283     IErMin=12 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 3.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.702D-05 0.201D-02-0.565D-02-0.919D-02-0.957D-02 0.195D-01
 Coeff-Com:  0.696D-01-0.874D-02-0.110D+00-0.429D-01 0.192D+00 0.902D+00
 Coeff:     -0.702D-05 0.201D-02-0.565D-02-0.919D-02-0.957D-02 0.195D-01
 Coeff:      0.696D-01-0.874D-02-0.110D+00-0.429D-01 0.192D+00 0.902D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.45D-07 MaxDP=2.24D-05 DE=-6.74D-10 OVMax= 1.25D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.43D-08    CP:  9.94D-01  1.15D+00  7.64D-01  7.18D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.30D+00  1.28D+00
 E= -2747.58981260317     Delta-E=       -0.000000000337 Rises=F Damp=F
 DIIS: error= 3.36D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58981260317     IErMin=13 ErrMin= 3.36D-07
 ErrMax= 3.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-05-0.433D-02 0.149D-01 0.229D-01 0.748D-02-0.112D+00
 Coeff-Com: -0.979D-01 0.127D+00 0.228D+00-0.193D+00-0.103D+01-0.243D+00
 Coeff-Com:  0.228D+01
 Coeff:      0.331D-05-0.433D-02 0.149D-01 0.229D-01 0.748D-02-0.112D+00
 Coeff:     -0.979D-01 0.127D+00 0.228D+00-0.193D+00-0.103D+01-0.243D+00
 Coeff:      0.228D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=1.83D-05 DE=-3.37D-10 OVMax= 3.12D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.26D-08    CP:  9.94D-01  1.15D+00  7.64D-01  7.18D-01  1.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  1.46D+00  1.98D+00  3.00D+00
 E= -2747.58981260367     Delta-E=       -0.000000000500 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58981260367     IErMin=14 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.697D-05-0.231D-02 0.650D-02 0.107D-01 0.104D-01-0.225D-01
 Coeff-Com: -0.823D-01 0.147D-01 0.133D+00 0.261D-01-0.313D+00-0.894D+00
 Coeff-Com:  0.273D+00 0.184D+01
 Coeff:      0.697D-05-0.231D-02 0.650D-02 0.107D-01 0.104D-01-0.225D-01
 Coeff:     -0.823D-01 0.147D-01 0.133D+00 0.261D-01-0.313D+00-0.894D+00
 Coeff:      0.273D+00 0.184D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=4.37D-05 DE=-5.00D-10 OVMax= 3.95D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  9.94D-01  1.15D+00  7.62D-01  7.20D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
                    CP:  1.54D+00  2.90D+00  3.00D+00  2.71D+00
 E= -2747.58981260405     Delta-E=       -0.000000000380 Rises=F Damp=F
 DIIS: error= 5.12D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58981260405     IErMin=15 ErrMin= 5.12D-08
 ErrMax= 5.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-12 BMatP= 4.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.483D-06 0.996D-03-0.358D-02-0.506D-02-0.211D-02 0.298D-01
 Coeff-Com:  0.169D-01-0.323D-01-0.468D-01 0.533D-01 0.235D+00 0.879D-02
 Coeff-Com: -0.541D+00 0.970D-01 0.119D+01
 Coeff:     -0.483D-06 0.996D-03-0.358D-02-0.506D-02-0.211D-02 0.298D-01
 Coeff:      0.169D-01-0.323D-01-0.468D-01 0.533D-01 0.235D+00 0.879D-02
 Coeff:     -0.541D+00 0.970D-01 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.44D-05 DE=-3.80D-10 OVMax= 1.08D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.92D-08    CP:  9.94D-01  1.15D+00  7.62D-01  7.21D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2747.58981260403     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58981260405     IErMin=16 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 5.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.978D-06 0.692D-03-0.231D-02-0.333D-02-0.230D-02 0.159D-01
 Coeff-Com:  0.160D-01-0.158D-01-0.348D-01 0.214D-01 0.137D+00 0.992D-01
 Coeff-Com: -0.267D+00-0.157D+00 0.525D+00 0.667D+00
 Coeff:     -0.978D-06 0.692D-03-0.231D-02-0.333D-02-0.230D-02 0.159D-01
 Coeff:      0.160D-01-0.158D-01-0.348D-01 0.214D-01 0.137D+00 0.992D-01
 Coeff:     -0.267D+00-0.157D+00 0.525D+00 0.667D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=3.63D-06 DE= 1.82D-11 OVMax= 1.33D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.20D-09    CP:  9.94D-01  1.15D+00  7.62D-01  7.21D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.24D+00
 E= -2747.58981260401     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.13D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58981260405     IErMin=17 ErrMin= 1.13D-08
 ErrMax= 1.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 1.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-06-0.452D-04 0.187D-03 0.333D-03-0.351D-03-0.241D-02
 Coeff-Com:  0.365D-03 0.336D-02 0.128D-02-0.633D-02-0.181D-01 0.219D-01
 Coeff-Com:  0.521D-01-0.572D-01-0.127D+00 0.155D+00 0.977D+00
 Coeff:     -0.138D-06-0.452D-04 0.187D-03 0.333D-03-0.351D-03-0.241D-02
 Coeff:      0.365D-03 0.336D-02 0.128D-02-0.633D-02-0.181D-01 0.219D-01
 Coeff:      0.521D-01-0.572D-01-0.127D+00 0.155D+00 0.977D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=3.21D-06 DE= 1.46D-11 OVMax= 3.27D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.69D-09    CP:  9.94D-01  1.15D+00  7.62D-01  7.21D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.38D+00  1.45D+00
 E= -2747.58981260400     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 9.50D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.58981260405     IErMin=18 ErrMin= 9.50D-09
 ErrMax= 9.50D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 2.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-06-0.179D-03 0.607D-03 0.930D-03 0.287D-03-0.465D-02
 Coeff-Com: -0.345D-02 0.516D-02 0.837D-02-0.772D-02-0.394D-01-0.116D-01
 Coeff-Com:  0.844D-01 0.827D-02-0.178D+00-0.828D-01 0.453D+00 0.766D+00
 Coeff:      0.155D-06-0.179D-03 0.607D-03 0.930D-03 0.287D-03-0.465D-02
 Coeff:     -0.345D-02 0.516D-02 0.837D-02-0.772D-02-0.394D-01-0.116D-01
 Coeff:      0.844D-01 0.827D-02-0.178D+00-0.828D-01 0.453D+00 0.766D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=2.20D-06 DE= 1.18D-11 OVMax= 1.89D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.22D-09    CP:  9.94D-01  1.15D+00  7.62D-01  7.21D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.45D+00  1.58D+00  1.49D+00
 E= -2747.58981260399     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 8.83D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=15 EnMin= -2747.58981260405     IErMin=19 ErrMin= 8.83D-09
 ErrMax= 8.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-14 BMatP= 1.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.687D-07-0.145D-04 0.374D-04 0.510D-04 0.125D-03 0.425D-04
 Coeff-Com: -0.611D-03-0.268D-03 0.862D-03 0.805D-03-0.574D-03-0.813D-02
 Coeff-Com: -0.436D-02 0.202D-01 0.130D-01-0.661D-01-0.241D+00 0.126D+00
 Coeff-Com:  0.116D+01
 Coeff:      0.687D-07-0.145D-04 0.374D-04 0.510D-04 0.125D-03 0.425D-04
 Coeff:     -0.611D-03-0.268D-03 0.862D-03 0.805D-03-0.574D-03-0.813D-02
 Coeff:     -0.436D-02 0.202D-01 0.130D-01-0.661D-01-0.241D+00 0.126D+00
 Coeff:      0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.37D-08 MaxDP=1.68D-06 DE= 1.09D-11 OVMax= 2.46D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.06D-09    CP:  9.94D-01  1.15D+00  7.62D-01  7.21D-01  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.49D+00  1.58D+00  1.76D+00  2.66D+00
 E= -2747.58981260404     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 7.35D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58981260405     IErMin=20 ErrMin= 7.35D-09
 ErrMax= 7.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 4.99D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.66D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.67D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.67D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.74D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.84D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.179D-04 0.116D-03-0.147D-03-0.131D-03 0.431D-03 0.198D-02
 Coeff-Com:  0.643D-04-0.893D-02 0.153D-02 0.351D-01 0.133D-01-0.126D+00
 Coeff-Com: -0.232D+00 0.669D-01 0.125D+01
 Coeff:     -0.179D-04 0.116D-03-0.147D-03-0.131D-03 0.431D-03 0.198D-02
 Coeff:      0.643D-04-0.893D-02 0.153D-02 0.351D-01 0.133D-01-0.126D+00
 Coeff:     -0.232D+00 0.669D-01 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.47D-06 DE=-4.91D-11 OVMax= 2.45D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58981260410     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 5.93D-09 at cycle  21 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58981260410     IErMin=16 ErrMin= 5.93D-09
 ErrMax= 5.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-14 BMatP= 3.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.15D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.118D-03-0.110D-03-0.125D-03-0.659D-04 0.116D-02 0.458D-02
 Coeff-Com:  0.118D-02-0.118D-01-0.439D-02 0.400D-01 0.982D-01-0.253D+00
 Coeff-Com: -0.112D+01 0.427D+00 0.182D+01
 Coeff:      0.118D-03-0.110D-03-0.125D-03-0.659D-04 0.116D-02 0.458D-02
 Coeff:      0.118D-02-0.118D-01-0.439D-02 0.400D-01 0.982D-01-0.253D+00
 Coeff:     -0.112D+01 0.427D+00 0.182D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.81D-08 MaxDP=5.43D-06 DE=-6.09D-11 OVMax= 5.58D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.00D+00
 E= -2747.58981260411     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 2.92D-09 at cycle  22 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58981260411     IErMin=16 ErrMin= 2.92D-09
 ErrMax= 2.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-14 BMatP= 2.25D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.65D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.103D-03 0.436D-04-0.635D-03-0.131D-02 0.431D-02 0.645D-02
 Coeff-Com: -0.126D-01-0.183D-01 0.458D-01 0.242D+00 0.356D-01-0.825D+00
 Coeff-Com: -0.516D+00 0.964D+00 0.108D+01
 Coeff:      0.103D-03 0.436D-04-0.635D-03-0.131D-02 0.431D-02 0.645D-02
 Coeff:     -0.126D-01-0.183D-01 0.458D-01 0.242D+00 0.356D-01-0.825D+00
 Coeff:     -0.516D+00 0.964D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=2.65D-06 DE=-5.46D-12 OVMax= 3.24D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.91D-09    CP:  1.00D+00  1.60D+00
 E= -2747.58981260407     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 9.23D-10 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58981260411     IErMin=16 ErrMin= 9.23D-10
 ErrMax= 9.23D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-15 BMatP= 1.23D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.47D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.249D-04-0.569D-04-0.275D-03-0.130D-05 0.130D-02 0.293D-03
 Coeff-Com: -0.668D-02-0.932D-02 0.874D-02 0.677D-01 0.101D+00-0.294D+00
 Coeff-Com: -0.123D+00 0.259D+00 0.996D+00
 Coeff:      0.249D-04-0.569D-04-0.275D-03-0.130D-05 0.130D-02 0.293D-03
 Coeff:     -0.668D-02-0.932D-02 0.874D-02 0.677D-01 0.101D+00-0.294D+00
 Coeff:     -0.123D+00 0.259D+00 0.996D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.45D-09 MaxDP=5.57D-07 DE= 3.73D-11 OVMax= 1.28D-07

 Error on total polarization charges =  0.01452
 SCF Done:  E(UBHandHLYP) =  -2747.58981260     A.U. after   23 cycles
            NFock= 23  Conv=0.55D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739180207305D+03 PE=-9.637029115987D+03 EE= 2.585377544125D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:28:20 2021, MaxMem=  4294967296 cpu:      3180.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13931140D+03


 **** Warning!!: The largest beta MO coefficient is  0.13485991D+03

 Leave Link  801 at Mon Jul 26 23:28:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:28:22 2021, MaxMem=  4294967296 cpu:        23.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:28:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:32:44 2021, MaxMem=  4294967296 cpu:      4166.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.72D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.76D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-03 8.10D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-05 6.40D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-07 4.51D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-09 4.47D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-11 3.60D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.23D-15 4.64D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.80D-16 2.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:50:12 2021, MaxMem=  4294967296 cpu:     16732.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Mon Jul 26 23:50:21 2021, MaxMem=  4294967296 cpu:       137.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:50:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:53:51 2021, MaxMem=  4294967296 cpu:      3359.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.61259752D+00-2.42442203D+00-6.98400540D-01
 Polarizability= 1.79798436D+02 1.84704191D+00 1.51045856D+02
                -6.17865702D+00 2.56585472D+00 1.36710073D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002684    0.000044822   -0.000059040
      2        6          -0.000022052    0.000087169   -0.000045764
      3        6          -0.000010922   -0.000010294    0.000009800
      4        1           0.000003217   -0.000016791    0.000021261
      5        1           0.000007704   -0.000009303    0.000022878
      6        1           0.000003239    0.000012889   -0.000028479
      7        7           0.000009604    0.000033679    0.000076242
      8        1          -0.000000345    0.000008295    0.000006137
      9        1           0.000007921    0.000002737   -0.000002548
     10        1           0.000001944    0.000007067   -0.000001977
     11        8           0.000002721   -0.000003088    0.000011380
     12        1           0.000009761   -0.000079541    0.000014703
     13        8          -0.000016987   -0.000034703   -0.000000360
     14        1          -0.000006060    0.000007583   -0.000006247
     15        6          -0.000001445   -0.000003226    0.000005652
     16        8           0.000006967    0.000001141    0.000003097
     17        1          -0.000000572    0.000029654   -0.000023047
     18        1          -0.000000516   -0.000003890   -0.000000864
     19        1          -0.000015008   -0.000005322    0.000014003
     20        6           0.000025323    0.000027342   -0.000026143
     21        1          -0.000005914   -0.000042757    0.000018427
     22        7          -0.000014938   -0.000021975    0.000016062
     23        6           0.000001754    0.000003794    0.000022922
     24        1           0.000000752   -0.000022299   -0.000026639
     25        8          -0.000004492    0.000008509   -0.000006191
     26        1          -0.000002146   -0.000010710   -0.000014101
     27       29           0.000019131   -0.000003851   -0.000005176
     28       17           0.000004042   -0.000006933    0.000004014
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000087169 RMS     0.000022887
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 23:53:51 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000106544 RMS     0.000026134
 Search for a local minimum.
 Step number  17 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26134D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.04D-06 DEPred=-4.85D-06 R= 1.45D+00
 TightC=F SS=  1.41D+00  RLast= 3.52D-02 DXNew= 5.0454D+00 1.0574D-01
 Trust test= 1.45D+00 RLast= 3.52D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  0  1  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00129   0.00203   0.00277   0.00283   0.00351
     Eigenvalues ---    0.00446   0.00473   0.01199   0.01302   0.01329
     Eigenvalues ---    0.01479   0.02359   0.02716   0.02951   0.03268
     Eigenvalues ---    0.03434   0.03728   0.03990   0.04062   0.04357
     Eigenvalues ---    0.04538   0.04750   0.04813   0.04881   0.05436
     Eigenvalues ---    0.05520   0.05703   0.06088   0.06133   0.06988
     Eigenvalues ---    0.07113   0.07399   0.08090   0.08673   0.09202
     Eigenvalues ---    0.09407   0.09835   0.10385   0.11415   0.11856
     Eigenvalues ---    0.13202   0.13291   0.14614   0.15771   0.15984
     Eigenvalues ---    0.16936   0.17032   0.17244   0.18419   0.20228
     Eigenvalues ---    0.24145   0.24762   0.25791   0.26260   0.30288
     Eigenvalues ---    0.31840   0.32606   0.34621   0.34823   0.35994
     Eigenvalues ---    0.36070   0.36245   0.36347   0.36379   0.36401
     Eigenvalues ---    0.36926   0.36939   0.46902   0.47003   0.48002
     Eigenvalues ---    0.48033   0.49275   0.51043   0.56069   0.56365
     Eigenvalues ---    0.77249   0.83258   0.91096
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-3.36419686D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.33D-04 SmlDif=  1.00D-05
 RMS Error=  0.1126984941D-03 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.21561   -0.32863    0.06539    0.04786   -0.00023
 Iteration  1 RMS(Cart)=  0.00397484 RMS(Int)=  0.00000894
 Iteration  2 RMS(Cart)=  0.00000800 RMS(Int)=  0.00000708
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000708
 ITry= 1 IFail=0 DXMaxC= 1.44D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86671   0.00006   0.00016   0.00004   0.00020   2.86691
    R2        2.46142   0.00004  -0.00008  -0.00002  -0.00009   2.46133
    R3        2.30368  -0.00004   0.00006  -0.00001   0.00003   2.30372
    R4        2.87823   0.00001  -0.00014   0.00014   0.00000   2.87823
    R5        2.77839   0.00007   0.00005   0.00014   0.00020   2.77859
    R6        2.05726  -0.00001  -0.00003   0.00001  -0.00002   2.05724
    R7        2.04873  -0.00001   0.00003  -0.00003  -0.00001   2.04872
    R8        2.05180   0.00002  -0.00003   0.00009   0.00005   2.05186
    R9        2.05166   0.00001   0.00004   0.00000   0.00005   2.05171
   R10        4.05510   0.00001  -0.00048   0.00052   0.00004   4.05514
   R11        1.91289   0.00000   0.00002  -0.00002   0.00001   1.91290
   R12        1.90761   0.00000   0.00000   0.00001   0.00000   1.90762
   R13        3.82746   0.00003   0.00027   0.00014   0.00042   3.82787
   R14        1.81380  -0.00001  -0.00001  -0.00001  -0.00002   1.81378
   R15        3.89148   0.00000  -0.00039  -0.00036  -0.00076   3.89073
   R16        2.05215  -0.00001  -0.00002   0.00003   0.00000   2.05215
   R17        2.04928   0.00000  -0.00001   0.00001   0.00000   2.04928
   R18        2.05224   0.00000  -0.00003   0.00006   0.00003   2.05227
   R19        2.87971  -0.00003  -0.00013   0.00006  -0.00007   2.87964
   R20        2.28784  -0.00001   0.00000   0.00000   0.00000   2.28784
   R21        1.90855   0.00004   0.00007   0.00005   0.00011   1.90866
   R22        2.87458  -0.00006  -0.00009  -0.00001  -0.00010   2.87448
   R23        2.48009  -0.00002   0.00003  -0.00001   0.00002   2.48011
   R24        1.91307   0.00002   0.00005   0.00002   0.00006   1.91313
   R25        2.77867  -0.00001  -0.00006   0.00000  -0.00006   2.77861
   R26        3.82044  -0.00001  -0.00011   0.00000  -0.00011   3.82033
   R27        2.05670  -0.00001  -0.00003  -0.00004  -0.00007   2.05663
   R28        1.81185   0.00001   0.00003  -0.00002   0.00002   1.81186
   R29        4.31226   0.00000   0.00012  -0.00018  -0.00006   4.31220
    A1        2.09446   0.00011   0.00042   0.00009   0.00050   2.09497
    A2        2.11554  -0.00001  -0.00033   0.00005  -0.00026   2.11528
    A3        2.07254  -0.00009  -0.00010  -0.00011  -0.00022   2.07232
    A4        1.99488  -0.00005   0.00061  -0.00082  -0.00022   1.99467
    A5        1.87025   0.00001  -0.00013  -0.00014  -0.00024   1.87001
    A6        1.82992   0.00002  -0.00052   0.00063   0.00011   1.83003
    A7        1.97367   0.00003   0.00049  -0.00006   0.00043   1.97410
    A8        1.87755   0.00000  -0.00034   0.00020  -0.00014   1.87740
    A9        1.90088   0.00002  -0.00013   0.00038   0.00025   1.90113
   A10        1.94270   0.00000   0.00030  -0.00003   0.00027   1.94297
   A11        1.95446  -0.00003  -0.00024  -0.00029  -0.00053   1.95393
   A12        1.89898  -0.00001  -0.00005  -0.00018  -0.00023   1.89875
   A13        1.86481   0.00001   0.00004  -0.00013  -0.00009   1.86473
   A14        1.65880   0.00002  -0.00020   0.00126   0.00106   1.65986
   A15        1.89969   0.00001   0.00008   0.00023   0.00031   1.90000
   A16        2.43991   0.00000   0.00040  -0.00025   0.00015   2.44006
   A17        1.63674  -0.00003  -0.00033  -0.00097  -0.00129   1.63544
   A18        1.92249   0.00002   0.00013   0.00000   0.00012   1.92261
   A19        1.92742   0.00001  -0.00019   0.00012  -0.00008   1.92734
   A20        1.96916  -0.00004  -0.00078   0.00009  -0.00065   1.96850
   A21        1.85272   0.00000   0.00009   0.00001   0.00010   1.85283
   A22        1.86511   0.00000   0.00076  -0.00041   0.00035   1.86545
   A23        1.92239   0.00002   0.00007   0.00016   0.00022   1.92261
   A24        1.98698   0.00010   0.00031   0.00002   0.00034   1.98732
   A25        2.00530   0.00003  -0.00004   0.00015   0.00014   2.00544
   A26        1.86164   0.00000  -0.00007  -0.00008  -0.00016   1.86148
   A27        1.89980   0.00001   0.00025   0.00000   0.00025   1.90005
   A28        1.95477  -0.00001  -0.00041   0.00007  -0.00034   1.95443
   A29        1.89644   0.00001   0.00002  -0.00002   0.00000   1.89644
   A30        1.90387   0.00001   0.00011   0.00002   0.00012   1.90399
   A31        1.94468  -0.00002   0.00011   0.00000   0.00011   1.94480
   A32        2.12982   0.00002  -0.00006  -0.00006  -0.00013   2.12969
   A33        2.08189   0.00001   0.00007  -0.00008  -0.00001   2.08188
   A34        2.07077  -0.00003   0.00000   0.00015   0.00014   2.07092
   A35        1.85727   0.00002   0.00011   0.00013   0.00023   1.85750
   A36        1.90509  -0.00002   0.00011   0.00009   0.00020   1.90528
   A37        1.92596  -0.00001   0.00009   0.00013   0.00022   1.92619
   A38        1.92102  -0.00002   0.00010  -0.00013  -0.00003   1.92099
   A39        1.88017  -0.00003  -0.00013  -0.00020  -0.00033   1.87985
   A40        1.97086   0.00006  -0.00026  -0.00002  -0.00027   1.97059
   A41        1.99480  -0.00003   0.00001  -0.00004  -0.00003   1.99477
   A42        1.96649  -0.00001   0.00027   0.00006   0.00033   1.96682
   A43        1.91079   0.00001   0.00003  -0.00001   0.00002   1.91081
   A44        1.88355   0.00002  -0.00015  -0.00015  -0.00030   1.88325
   A45        1.83245   0.00000   0.00000   0.00015   0.00015   1.83260
   A46        1.86694   0.00000  -0.00020   0.00001  -0.00019   1.86675
   A47        1.98172  -0.00002   0.00002   0.00009   0.00010   1.98182
   A48        1.39522   0.00001  -0.00003   0.00011   0.00009   1.39530
   A49        1.67537   0.00000   0.00014   0.00025   0.00034   1.67571
   A50        1.57543  -0.00006  -0.00075  -0.00026  -0.00101   1.57442
   A51        2.76052   0.00001   0.00165  -0.00058   0.00107   2.76159
   A52        1.65783   0.00005  -0.00004   0.00043   0.00039   1.65821
   A53        2.97065  -0.00005  -0.00078  -0.00015  -0.00093   2.96972
   A54        3.23099   0.00000  -0.00177   0.00144  -0.00032   3.23067
    D1        0.73689  -0.00005  -0.00289  -0.00140  -0.00429   0.73260
    D2        2.93825  -0.00004  -0.00191  -0.00217  -0.00407   2.93417
    D3       -1.35302  -0.00003  -0.00258  -0.00171  -0.00429  -1.35731
    D4       -2.44365  -0.00001  -0.00317  -0.00054  -0.00371  -2.44736
    D5       -0.24230  -0.00001  -0.00219  -0.00130  -0.00349  -0.24579
    D6        1.74962   0.00001  -0.00286  -0.00085  -0.00371   1.74591
    D7       -0.04415  -0.00003  -0.00115  -0.00068  -0.00183  -0.04598
    D8        3.13544  -0.00007  -0.00087  -0.00152  -0.00239   3.13304
    D9       -0.00386  -0.00001   0.00007   0.00226   0.00232  -0.00154
   D10        3.09926   0.00003  -0.00019   0.00311   0.00292   3.10217
   D11        3.11670  -0.00001   0.00051  -0.00255  -0.00203   3.11466
   D12        1.02305  -0.00001   0.00047  -0.00256  -0.00208   1.02096
   D13       -1.10792  -0.00001   0.00033  -0.00263  -0.00230  -1.11022
   D14        0.97040   0.00000  -0.00022  -0.00166  -0.00188   0.96852
   D15       -1.12325   0.00000  -0.00025  -0.00167  -0.00193  -1.12518
   D16        3.02897   0.00000  -0.00040  -0.00175  -0.00215   3.02682
   D17       -1.71698   0.00002   0.00253   0.00011   0.00265  -1.71433
   D18        2.52534   0.00001   0.00246   0.00003   0.00250   2.52783
   D19        0.36554   0.00000   0.00308  -0.00034   0.00274   0.36828
   D20        0.49696  -0.00002   0.00358  -0.00109   0.00248   0.49944
   D21       -1.54391  -0.00003   0.00350  -0.00117   0.00233  -1.54158
   D22        2.57948  -0.00003   0.00412  -0.00155   0.00258   2.58205
   D23        2.60659   0.00000   0.00334  -0.00064   0.00270   2.60929
   D24        0.56572  -0.00001   0.00327  -0.00072   0.00255   0.56827
   D25       -1.59407  -0.00002   0.00389  -0.00109   0.00279  -1.59128
   D26       -0.30402   0.00000  -0.00251   0.00103  -0.00149  -0.30551
   D27        2.45934   0.00000  -0.00083   0.00036  -0.00047   2.45887
   D28        1.81142  -0.00001  -0.00231   0.00081  -0.00150   1.80992
   D29       -1.70840   0.00000  -0.00063   0.00014  -0.00048  -1.70889
   D30       -2.46659   0.00000  -0.00175   0.00068  -0.00108  -2.46767
   D31        0.29677   0.00000  -0.00007   0.00001  -0.00006   0.29671
   D32        0.17450   0.00001   0.00143  -0.00182  -0.00038   0.17412
   D33       -3.05649   0.00001   0.00320  -0.00326  -0.00006  -3.05655
   D34       -1.23788  -0.00002   0.00222  -0.00313  -0.00093  -1.23881
   D35       -1.13745   0.00000  -0.00171  -0.00103  -0.00274  -1.14020
   D36        2.98729   0.00000  -0.00174  -0.00084  -0.00257   2.98472
   D37        0.91214   0.00000  -0.00168  -0.00088  -0.00255   0.90958
   D38        3.08899   0.00000  -0.00144  -0.00098  -0.00242   3.08657
   D39        0.93055   0.00000  -0.00147  -0.00079  -0.00225   0.92829
   D40       -1.14461  -0.00001  -0.00141  -0.00083  -0.00224  -1.14684
   D41        0.99531   0.00000  -0.00160  -0.00097  -0.00257   0.99273
   D42       -1.16314  -0.00001  -0.00163  -0.00078  -0.00241  -1.16554
   D43        3.04490  -0.00001  -0.00157  -0.00082  -0.00239   3.04251
   D44       -2.49193  -0.00001  -0.00141  -0.00085  -0.00227  -2.49419
   D45       -0.28955  -0.00002  -0.00117  -0.00093  -0.00210  -0.29165
   D46        1.69726  -0.00001  -0.00146  -0.00092  -0.00237   1.69489
   D47        0.69011  -0.00002  -0.00153  -0.00098  -0.00251   0.68760
   D48        2.89250  -0.00003  -0.00129  -0.00105  -0.00235   2.89015
   D49       -1.40388  -0.00002  -0.00158  -0.00104  -0.00262  -1.40650
   D50        3.12655  -0.00003  -0.00103  -0.00086  -0.00189   3.12466
   D51       -0.05436  -0.00002  -0.00092  -0.00074  -0.00165  -0.05602
   D52       -1.34449  -0.00001   0.00204   0.00065   0.00270  -1.34180
   D53        2.71978   0.00001   0.00195   0.00079   0.00274   2.72252
   D54        0.75605  -0.00001   0.00211   0.00068   0.00279   0.75884
   D55        0.68785  -0.00001   0.00229   0.00079   0.00307   0.69092
   D56       -1.53106   0.00001   0.00219   0.00092   0.00311  -1.52795
   D57        2.78839  -0.00001   0.00235   0.00081   0.00317   2.79156
   D58        2.78965  -0.00002   0.00202   0.00044   0.00245   2.79210
   D59        0.57074   0.00000   0.00192   0.00057   0.00249   0.57323
   D60       -1.39299  -0.00002   0.00208   0.00046   0.00255  -1.39045
   D61        2.00675  -0.00002  -0.00326  -0.00117  -0.00443   2.00232
   D62       -0.76451  -0.00002  -0.00477  -0.00061  -0.00538  -0.76988
   D63       -0.01403  -0.00002  -0.00337  -0.00128  -0.00465  -0.01867
   D64       -2.78529  -0.00002  -0.00487  -0.00071  -0.00559  -2.79088
   D65       -2.13902  -0.00001  -0.00324  -0.00098  -0.00421  -2.14323
   D66        1.37291  -0.00001  -0.00474  -0.00041  -0.00515   1.36775
         Item               Value     Threshold  Converged?
 Maximum Force            0.000107     0.000450     YES
 RMS     Force            0.000026     0.000300     YES
 Maximum Displacement     0.014410     0.001800     NO 
 RMS     Displacement     0.003977     0.001200     NO 
 Predicted change in Energy=-6.612361D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:53:53 2021, MaxMem=  4294967296 cpu:        22.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.245479   -0.742325   -0.988219
      2          6           0       -2.952665    0.299165   -0.141584
      3          6           0       -4.044630   -0.262360    0.759589
      4          1           0       -4.470832    0.546858    1.341715
      5          1           0       -3.649447   -1.011510    1.438969
      6          1           0       -4.857107   -0.700539    0.188044
      7          7           0       -1.915481    1.033829    0.597665
      8          1           0       -3.395301    0.988184   -0.858850
      9          1           0       -1.830575    0.666721    1.537184
     10          1           0       -2.174646    2.004328    0.697606
     11          8           0       -2.930938   -1.685750   -1.568343
     12          1           0       -3.869589   -1.662262   -1.369301
     13          8           0       -1.041442   -0.694382   -1.172985
     14          1           0        4.717764   -0.787278   -0.109035
     15          6           0        3.858575   -0.738454   -0.771383
     16          8           0        0.923906   -0.390274    1.304053
     17          1           0        1.945784    1.072064   -1.797081
     18          1           0        4.201705   -0.279973   -1.692279
     19          1           0        3.525418   -1.748847   -0.989419
     20          6           0        2.110083   -0.474618    1.076898
     21          1           0        1.475695   -0.474753   -1.698275
     22          7           0        1.651331    0.356572   -1.147843
     23          6           0        2.732965    0.104386   -0.184268
     24          1           0        3.813921   -1.078431    1.693026
     25          8           0        2.894521   -1.042526    1.962663
     26          1           0        3.124290    1.074879    0.114821
     27         29           0       -0.086376    0.884518   -0.259789
     28         17           0        0.537730    3.044376    0.130921
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517103   0.000000
     3  C    2.553848   1.523093   0.000000
     4  H    3.470271   2.136904   1.084137   0.000000
     5  H    2.816883   2.168299   1.085796   1.764269   0.000000
     6  H    2.864601   2.175997   1.085718   1.742460   1.766340
     7  N    2.403882   1.470364   2.497920   2.705655   2.810310
     8  H    2.081703   1.088644   2.145888   2.488780   3.056688
     9  H    2.921509   2.052424   2.523863   2.650194   2.476772
    10  H    3.223527   2.053566   2.939142   2.794917   3.438014
    11  O    1.302478   2.444586   2.947137   3.977971   3.164614
    12  H    1.905056   2.489023   2.553926   3.548424   2.891076
    13  O    1.219075   2.388242   3.597308   4.430024   3.704668
    14  H    7.018671   7.747057   8.820974   9.397600   8.512157
    15  C    6.107906   6.918547   8.064192   8.688857   7.831387
    16  O    3.927271   4.194400   4.999915   5.475658   4.617326
    17  H    4.638206   5.228082   6.648482   7.162460   6.791164
    18  H    6.501973   7.343369   8.603139   9.225056   8.484129
    19  H    5.858015   6.846805   7.910392   8.639702   7.610481
    20  C    4.827763   5.264490   6.166541   6.664981   5.795820
    21  H    3.797751   4.757374   6.046503   6.756213   6.033033
    22  N    4.051936   4.713028   6.038655   6.611731   6.054874
    23  C    5.113527   5.689125   6.852821   7.376930   6.679469
    24  H    6.634634   7.144946   7.955759   8.449977   7.467991
    25  O    5.934427   6.357481   7.085750   7.560432   6.564963
    26  H    5.775236   6.131628   7.321021   7.711676   7.210403
    27  Cu   2.799813   2.927836   4.245261   4.679987   4.379062
    28  Cl   4.830925   4.448966   5.685750   5.726195   5.974417
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439329   0.000000
     8  H    2.466708   2.076870   0.000000
     9  H    3.584616   1.012262   2.879703   0.000000
    10  H    3.843378   1.009467   2.223759   1.616314   0.000000
    11  O    2.786694   3.621996   2.805163   4.048360   4.395814
    12  H    2.079766   3.867350   2.740507   4.246103   4.537490
    13  O    4.051140   2.624092   2.910389   3.133744   3.473658
    14  H    9.579871   6.914896   8.338844   6.906873   7.479910
    15  C    8.768412   6.193142   7.457054   6.298447   6.788266
    16  O    5.895918   3.254101   5.023331   2.959519   3.962691
    17  H    7.304941   4.543747   5.423514   5.053961   4.906172
    18  H    9.261455   6.662573   7.747085   6.907537   7.182439
    19  H    8.529483   6.313913   7.443436   6.395730   7.030157
    20  C    7.027292   4.325533   6.016325   4.128354   4.964669
    21  H    6.611623   4.364314   5.154748   4.764723   5.021064
    22  N    6.727692   4.028352   5.094207   4.407861   4.556192
    23  C    7.641708   4.804512   6.228307   4.909737   5.335928
    24  H    8.808774   6.203830   7.921859   5.910176   6.808612
    25  O    7.959520   5.413925   7.186556   5.042726   6.048152
    26  H    8.176807   5.063014   6.592467   5.171113   5.411307
    27  Cu   5.047062   2.025622   3.364314   2.513719   2.555671
    28  Cl   6.567490   3.205994   4.547121   3.638639   2.959699
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959810   0.000000
    13  O    2.170095   2.995621   0.000000
    14  H    7.838333   8.723330   5.857394   0.000000
    15  C    6.901450   7.806116   4.916645   1.085953   0.000000
    16  O    4.978829   5.634037   3.176601   4.067897   3.611226
    17  H    5.607163   6.440349   3.526095   3.740391   2.826447
    18  H    7.270912   8.195170   5.285072   1.740787   1.084432
    19  H    6.482566   7.405263   4.690607   1.766743   1.086014
    20  C    5.820312   6.568931   3.878450   2.881700   2.557925
    21  H    4.571849   5.485477   2.580725   3.624137   2.570367
    22  N    5.034391   5.882626   2.890703   3.433734   2.492536
    23  C    6.099184   6.936790   3.982679   2.177189   1.523838
    24  H    7.516547   8.291865   5.651200   2.036940   2.488150
    25  O    6.842347   7.565661   5.044333   2.771515   2.914939
    26  H    6.864394   7.655645   4.705534   2.461077   2.147722
    27  Cu   4.050941   4.693592   2.058884   5.088948   4.296325
    28  Cl   6.106820   6.620240   4.262895   5.675547   5.113900
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577667   0.000000
    18  H    4.442312   2.632141   0.000000
    19  H    3.724728   3.332431   1.763226   0.000000
    20  C    1.210673   3.267870   3.475790   2.810071   0.000000
    21  H    3.053782   1.619688   2.732967   2.515384   2.846759
    22  N    2.664343   1.010020   2.684401   2.823135   2.418844
    23  C    2.394260   2.038926   2.139866   2.170419   1.521108
    24  H    2.996172   4.505043   3.499743   2.779965   1.909782
    25  O    2.177733   4.416703   3.955859   3.100276   1.312418
    26  H    2.898730   2.245941   2.502410   3.058378   2.086900
    27  Cu   2.256406   2.555017   4.668587   4.529021   2.908336
    28  Cl   3.649958   3.096743   5.272577   5.758161   3.968688
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012386   0.000000
    23  C    2.051426   1.470377   0.000000
    24  H    4.163250   3.847931   2.468148   0.000000
    25  O    3.967103   3.630186   2.439430   0.958796   0.000000
    26  H    2.899404   2.068791   1.088323   2.757366   2.819702
    27  Cu   2.521295   2.021631   2.926259   4.783197   4.187904
    28  Cl   4.075538   3.177992   3.682654   5.492826   5.060880
                   26         27         28
    26  H    0.000000
    27  Cu   3.238047   0.000000
    28  Cl   3.251072   2.281918   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.42D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.349715   -1.059970   -0.585761
      2          6           0       -2.938747    0.116275    0.169946
      3          6           0       -3.963206   -0.269225    1.229042
      4          1           0       -4.305118    0.628867    1.730919
      5          1           0       -3.534705   -0.940652    1.966960
      6          1           0       -4.839712   -0.739382    0.793758
      7          7           0       -1.812657    0.891306    0.711443
      8          1           0       -3.420092    0.725451   -0.593177
      9          1           0       -1.655455    0.647157    1.681161
     10          1           0       -2.026628    1.877782    0.701232
     11          8           0       -3.118722   -2.037607   -0.972160
     12          1           0       -4.033802   -1.943384   -0.698326
     13          8           0       -1.166664   -1.094260   -0.877921
     14          1           0        4.658629   -1.321491   -0.309234
     15          6           0        3.744803   -1.319123   -0.895929
     16          8           0        1.026499   -0.561612    1.357502
     17          1           0        1.812439    0.430231   -1.988876
     18          1           0        4.018547   -1.002489   -1.896330
     19          1           0        3.357089   -2.332330   -0.946085
     20          6           0        2.183157   -0.731606    1.042902
     21          1           0        1.298175   -1.065979   -1.642063
     22          7           0        1.553088   -0.178898   -1.226092
     23          6           0        2.708523   -0.353687   -0.333665
     24          1           0        3.913422   -1.329919    1.586477
     25          8           0        3.024397   -1.215047    1.926667
     26          1           0        3.160102    0.627881   -0.203102
     27         29           0       -0.076118    0.543491   -0.271716
     28         17           0        0.658148    2.703670   -0.231347
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7358983      0.3366805      0.2898681
 Leave Link  202 at Mon Jul 26 23:53:53 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8625505964 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2159
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.36D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.21%
 GePol: Cavity surface area                          =    292.739 Ang**2
 GePol: Cavity volume                                =    304.148 Ang**3
 Leave Link  301 at Mon Jul 26 23:53:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.53D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:53:54 2021, MaxMem=  4294967296 cpu:        13.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:53:54 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001275   -0.000096    0.000092 Ang=   0.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Mon Jul 26 23:53:58 2021, MaxMem=  4294967296 cpu:        47.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13983843.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2154.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.44D-15 for   1119    845.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2154.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.80D-10 for   1609   1607.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    678.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.04D-15 for   1640    330.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    487.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.22D-16 for   2159     75.
 E= -2747.58978194867    
 DIIS: error= 1.58D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58978194867     IErMin= 1 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-04 BMatP= 1.71D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=2.10D-04 MaxDP=3.83D-02              OVMax= 8.00D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.85D-04    CP:  9.99D-01
 E= -2747.58981281343     Delta-E=       -0.000030864764 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58981281343     IErMin= 2 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-06 BMatP= 1.71D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-01 0.106D+01
 Coeff:     -0.561D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.45D-05 MaxDP=6.54D-03 DE=-3.09D-05 OVMax= 2.32D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  9.99D-01  1.12D+00
 E= -2747.58981391387     Delta-E=       -0.000001100439 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58981391387     IErMin= 3 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-07 BMatP= 2.48D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-01 0.382D+00 0.647D+00
 Coeff:     -0.291D-01 0.382D+00 0.647D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=2.64D-03 DE=-1.10D-06 OVMax= 1.79D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.93D-06    CP:  9.99D-01  1.08D+00  5.28D-01
 E= -2747.58981406872     Delta-E=       -0.000000154845 Rises=F Damp=F
 DIIS: error= 7.37D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58981406872     IErMin= 4 ErrMin= 7.37D-06
 ErrMax= 7.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 9.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.471D-04-0.928D-01 0.343D+00 0.749D+00
 Coeff:     -0.471D-04-0.928D-01 0.343D+00 0.749D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.86D-06 MaxDP=8.53D-04 DE=-1.55D-07 OVMax= 6.73D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  9.99D-01  1.09D+00  7.60D-01  7.94D-01
 E= -2747.58981413514     Delta-E=       -0.000000066425 Rises=F Damp=F
 DIIS: error= 3.73D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58981413514     IErMin= 5 ErrMin= 3.73D-06
 ErrMax= 3.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 2.89D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-03-0.584D-01 0.147D+00 0.366D+00 0.545D+00
 Coeff:      0.918D-03-0.584D-01 0.147D+00 0.366D+00 0.545D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=1.41D-04 DE=-6.64D-08 OVMax= 3.42D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.64D-07    CP:  9.99D-01  1.09D+00  7.32D-01  8.78D-01  8.92D-01
 E= -2747.58981414572     Delta-E=       -0.000000010578 Rises=F Damp=F
 DIIS: error= 3.40D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58981414572     IErMin= 6 ErrMin= 3.40D-06
 ErrMax= 3.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 2.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-03 0.119D-01-0.623D-01-0.124D+00 0.130D+00 0.104D+01
 Coeff:      0.220D-03 0.119D-01-0.623D-01-0.124D+00 0.130D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.64D-04 DE=-1.06D-08 OVMax= 7.12D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.10D-07    CP:  9.99D-01  1.09D+00  7.68D-01  8.13D-01  1.23D+00
                    CP:  1.49D+00
 E= -2747.58981416079     Delta-E=       -0.000000015073 Rises=F Damp=F
 DIIS: error= 3.07D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58981416079     IErMin= 7 ErrMin= 3.07D-06
 ErrMax= 3.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-09 BMatP= 8.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-03 0.436D-01-0.127D+00-0.295D+00-0.292D+00 0.543D+00
 Coeff-Com:  0.113D+01
 Coeff:     -0.467D-03 0.436D-01-0.127D+00-0.295D+00-0.292D+00 0.543D+00
 Coeff:      0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.39D-06 MaxDP=4.71D-04 DE=-1.51D-08 OVMax= 1.03D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.16D-07    CP:  9.99D-01  1.09D+00  7.52D-01  8.30D-01  1.60D+00
                    CP:  2.86D+00  1.88D+00
 E= -2747.58981417887     Delta-E=       -0.000000018082 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58981417887     IErMin= 8 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 6.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-03 0.397D-02 0.240D-01 0.367D-01-0.298D+00-0.107D+01
 Coeff-Com:  0.439D+00 0.186D+01
 Coeff:     -0.493D-03 0.397D-02 0.240D-01 0.367D-01-0.298D+00-0.107D+01
 Coeff:      0.439D+00 0.186D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.38D-06 MaxDP=8.12D-04 DE=-1.81D-08 OVMax= 2.08D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  9.99D-01  1.09D+00  7.52D-01  7.60D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58981420166     Delta-E=       -0.000000022790 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58981420166     IErMin= 9 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 3.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-03-0.233D-01 0.722D-01 0.165D+00 0.114D+00-0.479D+00
 Coeff-Com: -0.515D+00 0.258D+00 0.141D+01
 Coeff:      0.180D-03-0.233D-01 0.722D-01 0.165D+00 0.114D+00-0.479D+00
 Coeff:     -0.515D+00 0.258D+00 0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=5.46D-04 DE=-2.28D-08 OVMax= 1.46D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.42D-06    CP:  9.99D-01  1.10D+00  7.53D-01  6.97D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00
 E= -2747.58981420796     Delta-E=       -0.000000006294 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58981420796     IErMin=10 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.747D-02 0.163D-01 0.417D-01 0.805D-01 0.520D-01
 Coeff-Com: -0.229D+00-0.245D+00 0.407D+00 0.885D+00
 Coeff:      0.138D-03-0.747D-02 0.163D-01 0.417D-01 0.805D-01 0.520D-01
 Coeff:     -0.229D+00-0.245D+00 0.407D+00 0.885D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.92D-04 DE=-6.29D-09 OVMax= 3.25D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  9.99D-01  1.09D+00  7.48D-01  6.87D-01  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.29D+00
 E= -2747.58981420831     Delta-E=       -0.000000000354 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58981420831     IErMin=11 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-11 BMatP= 1.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-05 0.307D-02-0.111D-01-0.244D-01-0.554D-02 0.108D+00
 Coeff-Com:  0.553D-01-0.107D+00-0.196D+00 0.201D+00 0.977D+00
 Coeff:     -0.600D-05 0.307D-02-0.111D-01-0.244D-01-0.554D-02 0.108D+00
 Coeff:      0.553D-01-0.107D+00-0.196D+00 0.201D+00 0.977D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.02D-07 MaxDP=7.34D-05 DE=-3.54D-10 OVMax= 1.08D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  9.99D-01  1.09D+00  7.45D-01  6.85D-01  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.40D+00
                    CP:  1.51D+00
 E= -2747.58981420843     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58981420843     IErMin=12 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 5.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-04 0.219D-02-0.591D-02-0.142D-01-0.157D-01 0.175D-01
 Coeff-Com:  0.584D-01 0.149D-01-0.124D+00-0.105D+00 0.245D+00 0.926D+00
 Coeff:     -0.265D-04 0.219D-02-0.591D-02-0.142D-01-0.157D-01 0.175D-01
 Coeff:      0.584D-01 0.149D-01-0.124D+00-0.105D+00 0.245D+00 0.926D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.24D-08 MaxDP=7.50D-06 DE=-1.21D-10 OVMax= 4.94D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.35D-08    CP:  9.99D-01  1.09D+00  7.45D-01  6.85D-01  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.42D+00
                    CP:  1.67D+00  1.50D+00
 E= -2747.58981420849     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 1.52D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58981420849     IErMin=13 ErrMin= 1.52D-07
 ErrMax= 1.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-11 BMatP= 3.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.802D-05-0.434D-02 0.159D-01 0.347D-01 0.731D-02-0.155D+00
 Coeff-Com: -0.784D-01 0.153D+00 0.283D+00-0.292D+00-0.143D+01 0.633D-01
 Coeff-Com:  0.240D+01
 Coeff:      0.802D-05-0.434D-02 0.159D-01 0.347D-01 0.731D-02-0.155D+00
 Coeff:     -0.784D-01 0.153D+00 0.283D+00-0.292D+00-0.143D+01 0.633D-01
 Coeff:      0.240D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.23D-07 MaxDP=2.38D-05 DE=-5.28D-11 OVMax= 1.59D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.28D-08    CP:  9.99D-01  1.09D+00  7.45D-01  6.86D-01  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.46D+00
                    CP:  2.11D+00  3.00D+00  3.00D+00
 E= -2747.58981420859     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 8.11D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58981420859     IErMin=14 ErrMin= 8.11D-08
 ErrMax= 8.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 2.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-04-0.365D-02 0.120D-01 0.271D-01 0.130D-01-0.906D-01
 Coeff-Com: -0.772D-01 0.700D-01 0.223D+00-0.842D-01-0.892D+00-0.547D+00
 Coeff-Com:  0.124D+01 0.111D+01
 Coeff:      0.217D-04-0.365D-02 0.120D-01 0.271D-01 0.130D-01-0.906D-01
 Coeff:     -0.772D-01 0.700D-01 0.223D+00-0.842D-01-0.892D+00-0.547D+00
 Coeff:      0.124D+01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=3.31D-05 DE=-1.01D-10 OVMax= 1.22D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.19D-08    CP:  9.99D-01  1.09D+00  7.43D-01  6.91D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.48D+00
                    CP:  2.50D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2747.58981420868     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58981420868     IErMin=15 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 8.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.828D-05-0.434D-03 0.918D-03 0.233D-02 0.445D-02 0.435D-02
 Coeff-Com: -0.121D-01-0.165D-01 0.212D-01 0.506D-01 0.124D-01-0.286D+00
 Coeff-Com: -0.152D+00 0.540D+00 0.830D+00
 Coeff:      0.828D-05-0.434D-03 0.918D-03 0.233D-02 0.445D-02 0.435D-02
 Coeff:     -0.121D-01-0.165D-01 0.212D-01 0.506D-01 0.124D-01-0.286D+00
 Coeff:     -0.152D+00 0.540D+00 0.830D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.17D-08 MaxDP=1.16D-05 DE=-8.82D-11 OVMax= 4.39D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  9.99D-01  1.09D+00  7.42D-01  6.93D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.49D+00
                    CP:  2.59D+00  3.00D+00  3.00D+00  2.61D+00  1.38D+00
 E= -2747.58981420863     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 5.78D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58981420868     IErMin=16 ErrMin= 5.78D-09
 ErrMax= 5.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 2.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.850D-06 0.460D-03-0.168D-02-0.369D-02-0.588D-03 0.158D-01
 Coeff-Com:  0.969D-02-0.175D-01-0.296D-01 0.304D-01 0.152D+00-0.847D-02
 Coeff-Com: -0.258D+00 0.303D-02 0.292D+00 0.815D+00
 Coeff:     -0.850D-06 0.460D-03-0.168D-02-0.369D-02-0.588D-03 0.158D-01
 Coeff:      0.969D-02-0.175D-01-0.296D-01 0.304D-01 0.152D+00-0.847D-02
 Coeff:     -0.258D+00 0.303D-02 0.292D+00 0.815D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=3.70D-06 DE= 4.46D-11 OVMax= 8.50D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.79D-09    CP:  9.99D-01  1.09D+00  7.43D-01  6.93D-01  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.48D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.70D+00  1.45D+00
                    CP:  1.29D+00
 E= -2747.58981420870     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.66D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58981420870     IErMin=17 ErrMin= 2.66D-09
 ErrMax= 2.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 2.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.953D-06 0.159D-03-0.527D-03-0.116D-02-0.576D-03 0.363D-02
 Coeff-Com:  0.365D-02-0.295D-02-0.964D-02 0.331D-02 0.385D-01 0.235D-01
 Coeff-Com: -0.530D-01-0.486D-01 0.181D-02 0.211D+00 0.831D+00
 Coeff:     -0.953D-06 0.159D-03-0.527D-03-0.116D-02-0.576D-03 0.363D-02
 Coeff:      0.365D-02-0.295D-02-0.964D-02 0.331D-02 0.385D-01 0.235D-01
 Coeff:     -0.530D-01-0.486D-01 0.181D-02 0.211D+00 0.831D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.02D-09 MaxDP=7.85D-07 DE=-6.55D-11 OVMax= 8.73D-08

 Error on total polarization charges =  0.01452
 SCF Done:  E(UBHandHLYP) =  -2747.58981421     A.U. after   17 cycles
            NFock= 17  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739179831749D+03 PE=-9.636992405771D+03 EE= 2.585360209217D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:56:29 2021, MaxMem=  4294967296 cpu:      2376.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14173174D+03


 **** Warning!!: The largest beta MO coefficient is  0.13732714D+03

 Leave Link  801 at Mon Jul 26 23:56:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:56:31 2021, MaxMem=  4294967296 cpu:        25.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:56:31 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:00:55 2021, MaxMem=  4294967296 cpu:      4190.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.75D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-03 8.19D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-05 6.40D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-07 4.57D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-09 4.46D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-11 3.60D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.21D-15 4.91D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.30D-15 3.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:18:34 2021, MaxMem=  4294967296 cpu:     16882.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Jul 27 00:18:46 2021, MaxMem=  4294967296 cpu:       167.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:18:46 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:22:18 2021, MaxMem=  4294967296 cpu:      3338.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62327975D+00-2.42793269D+00-6.99272152D-01
 Polarizability= 1.79830951D+02 1.83705224D+00 1.51052330D+02
                -6.19420375D+00 2.56870493D+00 1.36681604D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003165    0.000006123    0.000014423
      2        6           0.000012146    0.000009874   -0.000018038
      3        6          -0.000012056    0.000011465    0.000001967
      4        1          -0.000004044   -0.000003482    0.000006200
      5        1           0.000010796   -0.000009578    0.000014987
      6        1           0.000005880    0.000005140   -0.000004601
      7        7          -0.000003733    0.000001269   -0.000000885
      8        1          -0.000006357    0.000003023    0.000000035
      9        1           0.000000816    0.000008985   -0.000000735
     10        1           0.000004194    0.000002833    0.000000714
     11        8          -0.000002979   -0.000010342    0.000005481
     12        1          -0.000008565   -0.000001731    0.000020495
     13        8           0.000009164    0.000001335    0.000003886
     14        1          -0.000000459   -0.000018848    0.000001158
     15        6           0.000000072   -0.000001837    0.000000598
     16        8           0.000002632   -0.000000559    0.000002771
     17        1           0.000000790   -0.000004076   -0.000003199
     18        1          -0.000001609   -0.000004796   -0.000002967
     19        1          -0.000008772   -0.000003775    0.000002091
     20        6           0.000002009   -0.000008596   -0.000005188
     21        1          -0.000000052   -0.000000902    0.000000220
     22        7          -0.000002407   -0.000001176   -0.000003710
     23        6           0.000003584    0.000006144   -0.000001027
     24        1          -0.000000084    0.000016877   -0.000015942
     25        8           0.000000400   -0.000003482   -0.000004320
     26        1           0.000000837    0.000000959   -0.000002086
     27       29          -0.000001905   -0.000001532   -0.000008748
     28       17           0.000002866    0.000000681   -0.000003580
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000020495 RMS     0.000006898
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 00:22:18 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000043046 RMS     0.000009528
 Search for a local minimum.
 Step number  18 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95281D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.60D-06 DEPred=-6.61D-07 R= 2.43D+00
 TightC=F SS=  1.41D+00  RLast= 2.30D-02 DXNew= 5.0454D+00 6.9094D-02
 Trust test= 2.43D+00 RLast= 2.30D-02 DXMaxT set to 3.00D+00
 ITU=  1  1  1  0  1  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00117   0.00193   0.00275   0.00289   0.00355
     Eigenvalues ---    0.00427   0.00467   0.01200   0.01311   0.01325
     Eigenvalues ---    0.01486   0.02331   0.02710   0.02946   0.03262
     Eigenvalues ---    0.03422   0.03719   0.03984   0.04057   0.04353
     Eigenvalues ---    0.04536   0.04760   0.04810   0.04882   0.05437
     Eigenvalues ---    0.05511   0.05702   0.06093   0.06122   0.06990
     Eigenvalues ---    0.07114   0.07403   0.08088   0.08686   0.09195
     Eigenvalues ---    0.09413   0.09832   0.10385   0.11403   0.11846
     Eigenvalues ---    0.13175   0.13292   0.14610   0.15779   0.15995
     Eigenvalues ---    0.16950   0.17046   0.17227   0.18403   0.20223
     Eigenvalues ---    0.24137   0.24787   0.25786   0.26246   0.30286
     Eigenvalues ---    0.31680   0.32530   0.34614   0.34660   0.35988
     Eigenvalues ---    0.36074   0.36238   0.36342   0.36384   0.36402
     Eigenvalues ---    0.36928   0.36933   0.46896   0.46998   0.47990
     Eigenvalues ---    0.48001   0.49260   0.51057   0.56014   0.56361
     Eigenvalues ---    0.76961   0.83258   0.91079
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-4.54480276D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.64D-05 SmlDif=  1.00D-05
 RMS Error=  0.5373725130D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.83849    0.11001    0.03146    0.00405    0.01599
 Iteration  1 RMS(Cart)=  0.00189150 RMS(Int)=  0.00000222
 Iteration  2 RMS(Cart)=  0.00000197 RMS(Int)=  0.00000189
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000189
 ITry= 1 IFail=0 DXMaxC= 6.94D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86691  -0.00002  -0.00001  -0.00003  -0.00004   2.86687
    R2        2.46133   0.00001  -0.00001   0.00002   0.00001   2.46134
    R3        2.30372   0.00000   0.00000  -0.00001  -0.00001   2.30371
    R4        2.87823   0.00000  -0.00001   0.00003   0.00001   2.87824
    R5        2.77859   0.00000  -0.00003   0.00002  -0.00001   2.77858
    R6        2.05724   0.00000   0.00001   0.00001   0.00002   2.05726
    R7        2.04872   0.00000   0.00000  -0.00001  -0.00001   2.04871
    R8        2.05186   0.00002  -0.00001   0.00005   0.00004   2.05190
    R9        2.05171   0.00000   0.00000   0.00001   0.00001   2.05172
   R10        4.05514   0.00000  -0.00009   0.00010   0.00001   4.05515
   R11        1.91290   0.00000   0.00002  -0.00002   0.00000   1.91290
   R12        1.90762   0.00000   0.00000   0.00000   0.00000   1.90762
   R13        3.82787   0.00001  -0.00007   0.00014   0.00008   3.82795
   R14        1.81378   0.00001   0.00000   0.00002   0.00001   1.81379
   R15        3.89073  -0.00001   0.00017  -0.00010   0.00007   3.89080
   R16        2.05215   0.00000   0.00000   0.00000   0.00000   2.05216
   R17        2.04928   0.00000   0.00000   0.00000   0.00000   2.04928
   R18        2.05227   0.00000   0.00000  -0.00001   0.00000   2.05226
   R19        2.87964   0.00000   0.00002   0.00000   0.00001   2.87965
   R20        2.28784   0.00000  -0.00001  -0.00001  -0.00002   2.28782
   R21        1.90866   0.00000  -0.00002   0.00000  -0.00002   1.90864
   R22        2.87448  -0.00001   0.00002  -0.00003   0.00000   2.87447
   R23        2.48011  -0.00002   0.00000   0.00000   0.00000   2.48011
   R24        1.91313   0.00000  -0.00001   0.00000  -0.00001   1.91312
   R25        2.77861   0.00000   0.00001   0.00000   0.00001   2.77862
   R26        3.82033   0.00000   0.00002   0.00006   0.00008   3.82041
   R27        2.05663   0.00000   0.00001   0.00000   0.00001   2.05664
   R28        1.81186   0.00000   0.00000   0.00000  -0.00001   1.81186
   R29        4.31220   0.00000   0.00000  -0.00009  -0.00009   4.31211
    A1        2.09497  -0.00002  -0.00002  -0.00003  -0.00006   2.09491
    A2        2.11528   0.00000  -0.00004   0.00003  -0.00001   2.11527
    A3        2.07232   0.00001   0.00006   0.00001   0.00006   2.07238
    A4        1.99467  -0.00002   0.00025  -0.00031  -0.00007   1.99460
    A5        1.87001   0.00000  -0.00008   0.00002  -0.00005   1.86996
    A6        1.83003   0.00001  -0.00011   0.00013   0.00003   1.83006
    A7        1.97410   0.00002   0.00003   0.00005   0.00008   1.97418
    A8        1.87740   0.00000  -0.00005   0.00007   0.00002   1.87743
    A9        1.90113   0.00001  -0.00006   0.00018   0.00012   1.90125
   A10        1.94297   0.00000   0.00006  -0.00004   0.00002   1.94299
   A11        1.95393  -0.00001   0.00007  -0.00019  -0.00013   1.95381
   A12        1.89875   0.00000   0.00000  -0.00001  -0.00001   1.89874
   A13        1.86473   0.00000  -0.00002  -0.00002  -0.00005   1.86468
   A14        1.65986   0.00001  -0.00019   0.00038   0.00018   1.66004
   A15        1.90000   0.00000  -0.00004   0.00009   0.00005   1.90005
   A16        2.44006   0.00000   0.00010  -0.00009   0.00001   2.44007
   A17        1.63544  -0.00001   0.00014  -0.00035  -0.00021   1.63523
   A18        1.92261   0.00000   0.00000   0.00000   0.00000   1.92261
   A19        1.92734   0.00001   0.00001   0.00005   0.00006   1.92739
   A20        1.96850  -0.00001  -0.00006   0.00005   0.00000   1.96851
   A21        1.85283   0.00000   0.00000  -0.00003  -0.00004   1.85279
   A22        1.86545   0.00000   0.00005   0.00000   0.00005   1.86550
   A23        1.92261   0.00000   0.00001  -0.00008  -0.00007   1.92254
   A24        1.98732  -0.00001  -0.00011  -0.00006  -0.00017   1.98715
   A25        2.00544   0.00000  -0.00005   0.00007   0.00002   2.00546
   A26        1.86148   0.00000   0.00002   0.00004   0.00005   1.86154
   A27        1.90005   0.00000  -0.00004  -0.00007  -0.00011   1.89994
   A28        1.95443   0.00001   0.00007   0.00011   0.00018   1.95461
   A29        1.89644   0.00000  -0.00001   0.00006   0.00004   1.89649
   A30        1.90399   0.00000  -0.00002   0.00003   0.00001   1.90400
   A31        1.94480  -0.00001  -0.00001  -0.00015  -0.00016   1.94463
   A32        2.12969   0.00003   0.00001   0.00010   0.00011   2.12981
   A33        2.08188   0.00002   0.00000   0.00004   0.00004   2.08192
   A34        2.07092  -0.00004  -0.00002  -0.00013  -0.00015   2.07077
   A35        1.85750   0.00000  -0.00004   0.00001  -0.00003   1.85747
   A36        1.90528   0.00000  -0.00004   0.00002  -0.00002   1.90526
   A37        1.92619   0.00000  -0.00008   0.00005  -0.00003   1.92616
   A38        1.92099  -0.00001   0.00000  -0.00010  -0.00009   1.92090
   A39        1.87985   0.00000   0.00012  -0.00026  -0.00014   1.87970
   A40        1.97059   0.00001   0.00004   0.00026   0.00030   1.97088
   A41        1.99477  -0.00003   0.00004  -0.00017  -0.00014   1.99464
   A42        1.96682   0.00000  -0.00005  -0.00013  -0.00018   1.96664
   A43        1.91081   0.00001  -0.00001   0.00008   0.00008   1.91089
   A44        1.88325   0.00002   0.00005   0.00005   0.00010   1.88335
   A45        1.83260   0.00000  -0.00004   0.00007   0.00003   1.83263
   A46        1.86675   0.00000   0.00001   0.00013   0.00014   1.86690
   A47        1.98182  -0.00004  -0.00001  -0.00017  -0.00018   1.98164
   A48        1.39530   0.00000  -0.00008   0.00008   0.00000   1.39531
   A49        1.67571   0.00000  -0.00006  -0.00006  -0.00013   1.67558
   A50        1.57442  -0.00001   0.00018  -0.00025  -0.00008   1.57434
   A51        2.76159   0.00001   0.00041   0.00043   0.00084   2.76244
   A52        1.65821   0.00001  -0.00016   0.00017   0.00001   1.65822
   A53        2.96972  -0.00001   0.00010  -0.00017  -0.00007   2.96965
   A54        3.23067   0.00000  -0.00033  -0.00014  -0.00048   3.23019
    D1        0.73260  -0.00002  -0.00046  -0.00069  -0.00115   0.73145
    D2        2.93417  -0.00001  -0.00031  -0.00083  -0.00113   2.93304
    D3       -1.35731   0.00000  -0.00044  -0.00067  -0.00112  -1.35843
    D4       -2.44736  -0.00001  -0.00065  -0.00047  -0.00112  -2.44848
    D5       -0.24579  -0.00001  -0.00050  -0.00060  -0.00110  -0.24689
    D6        1.74591   0.00000  -0.00064  -0.00045  -0.00108   1.74483
    D7       -0.04598  -0.00001   0.00020  -0.00050  -0.00030  -0.04628
    D8        3.13304  -0.00001   0.00039  -0.00072  -0.00034   3.13271
    D9       -0.00154   0.00001   0.00002   0.00133   0.00135  -0.00019
   D10        3.10217   0.00001  -0.00017   0.00155   0.00138   3.10355
   D11        3.11466   0.00000   0.00033  -0.00051  -0.00019   3.11448
   D12        1.02096   0.00000   0.00033  -0.00058  -0.00025   1.02071
   D13       -1.11022   0.00000   0.00029  -0.00054  -0.00025  -1.11046
   D14        0.96852   0.00000   0.00021  -0.00034  -0.00013   0.96839
   D15       -1.12518   0.00000   0.00021  -0.00041  -0.00020  -1.12538
   D16        3.02682   0.00001   0.00018  -0.00037  -0.00019   3.02663
   D17       -1.71433   0.00001   0.00072  -0.00049   0.00022  -1.71411
   D18        2.52783   0.00001   0.00072  -0.00048   0.00023   2.52807
   D19        0.36828   0.00000   0.00074  -0.00046   0.00028   0.36856
   D20        0.49944  -0.00001   0.00100  -0.00084   0.00015   0.49960
   D21       -1.54158  -0.00001   0.00100  -0.00083   0.00017  -1.54141
   D22        2.58205  -0.00002   0.00102  -0.00081   0.00021   2.58227
   D23        2.60929   0.00000   0.00090  -0.00069   0.00020   2.60950
   D24        0.56827   0.00000   0.00090  -0.00068   0.00022   0.56849
   D25       -1.59128  -0.00001   0.00092  -0.00066   0.00027  -1.59101
   D26       -0.30551   0.00000  -0.00060   0.00084   0.00023  -0.30527
   D27        2.45887   0.00001  -0.00015   0.00128   0.00113   2.46000
   D28        1.80992   0.00000  -0.00060   0.00087   0.00027   1.81019
   D29       -1.70889   0.00001  -0.00016   0.00131   0.00116  -1.70773
   D30       -2.46767  -0.00001  -0.00058   0.00079   0.00021  -2.46746
   D31        0.29671   0.00000  -0.00013   0.00124   0.00111   0.29781
   D32        0.17412   0.00000   0.00033  -0.00120  -0.00087   0.17325
   D33       -3.05655   0.00000   0.00066  -0.00106  -0.00039  -3.05695
   D34       -1.23881   0.00000   0.00095  -0.00097  -0.00003  -1.23884
   D35       -1.14020   0.00001   0.00040   0.00067   0.00107  -1.13912
   D36        2.98472   0.00001   0.00034   0.00085   0.00119   2.98591
   D37        0.90958   0.00000   0.00036   0.00071   0.00108   0.91066
   D38        3.08657   0.00000   0.00036   0.00054   0.00089   3.08746
   D39        0.92829   0.00000   0.00029   0.00072   0.00101   0.92931
   D40       -1.14684   0.00000   0.00032   0.00058   0.00090  -1.14594
   D41        0.99273   0.00000   0.00039   0.00055   0.00094   0.99367
   D42       -1.16554   0.00000   0.00033   0.00073   0.00106  -1.16448
   D43        3.04251   0.00000   0.00035   0.00059   0.00094   3.04345
   D44       -2.49419   0.00001   0.00020   0.00045   0.00065  -2.49354
   D45       -0.29165   0.00000   0.00021   0.00019   0.00039  -0.29125
   D46        1.69489   0.00000   0.00022   0.00039   0.00061   1.69550
   D47        0.68760   0.00001   0.00028   0.00035   0.00063   0.68824
   D48        2.89015   0.00000   0.00028   0.00009   0.00037   2.89053
   D49       -1.40650   0.00000   0.00030   0.00029   0.00060  -1.40590
   D50        3.12466   0.00001   0.00036   0.00004   0.00040   3.12505
   D51       -0.05602   0.00001   0.00028   0.00013   0.00041  -0.05560
   D52       -1.34180  -0.00001  -0.00036  -0.00081  -0.00116  -1.34296
   D53        2.72252   0.00001  -0.00041  -0.00052  -0.00093   2.72158
   D54        0.75884   0.00000  -0.00039  -0.00069  -0.00108   0.75776
   D55        0.69092  -0.00001  -0.00043  -0.00084  -0.00127   0.68966
   D56       -1.52795   0.00001  -0.00048  -0.00056  -0.00104  -1.52898
   D57        2.79156   0.00000  -0.00046  -0.00073  -0.00119   2.79037
   D58        2.79210  -0.00002  -0.00025  -0.00106  -0.00132   2.79078
   D59        0.57323   0.00001  -0.00031  -0.00078  -0.00109   0.57214
   D60       -1.39045   0.00000  -0.00029  -0.00095  -0.00124  -1.39168
   D61        2.00232   0.00001   0.00115   0.00112   0.00226   2.00458
   D62       -0.76988   0.00000   0.00072   0.00070   0.00141  -0.76847
   D63       -0.01867   0.00001   0.00117   0.00123   0.00240  -0.01628
   D64       -2.79088   0.00000   0.00074   0.00081   0.00154  -2.78933
   D65       -2.14323   0.00002   0.00106   0.00136   0.00243  -2.14080
   D66        1.36775   0.00001   0.00063   0.00094   0.00157   1.36933
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.006944     0.001800     NO 
 RMS     Displacement     0.001892     0.001200     NO 
 Predicted change in Energy=-1.886675D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:22:19 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.244157   -0.743049   -0.987114
      2          6           0       -2.952312    0.298942   -0.141946
      3          6           0       -4.044471   -0.262300    0.759181
      4          1           0       -4.471386    0.547140    1.340466
      5          1           0       -3.649310   -1.010765    1.439364
      6          1           0       -4.856446   -0.701239    0.187497
      7          7           0       -1.915846    1.034861    0.597053
      8          1           0       -3.394950    0.987001   -0.860146
      9          1           0       -1.831088    0.668627    1.536926
     10          1           0       -2.175576    2.005303    0.696079
     11          8           0       -2.928746   -1.688142   -1.565559
     12          1           0       -3.867309   -1.665399   -1.365980
     13          8           0       -1.040220   -0.694033   -1.172224
     14          1           0        4.716256   -0.790953   -0.109341
     15          6           0        3.857458   -0.739333   -0.771985
     16          8           0        0.923322   -0.390014    1.303653
     17          1           0        1.946783    1.075197   -1.795513
     18          1           0        4.201835   -0.279965   -1.691972
     19          1           0        3.522507   -1.748745   -0.991794
     20          6           0        2.109449   -0.475011    1.076534
     21          1           0        1.476002   -0.471545   -1.699399
     22          7           0        1.651765    0.358802   -1.147547
     23          6           0        2.732996    0.104495   -0.184070
     24          1           0        3.812853   -1.080106    1.692266
     25          8           0        2.893450   -1.044174    1.961882
     26          1           0        3.125576    1.074197    0.115964
     27         29           0       -0.086306    0.885964   -0.259638
     28         17           0        0.537051    3.045844    0.131865
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517081   0.000000
     3  C    2.553780   1.523100   0.000000
     4  H    3.470268   2.136991   1.084132   0.000000
     5  H    2.816721   2.168336   1.085817   1.764272   0.000000
     6  H    2.864526   2.175919   1.085723   1.742429   1.766396
     7  N    2.403816   1.470360   2.497990   2.705793   2.810510
     8  H    2.081710   1.088652   2.145892   2.488952   3.056716
     9  H    2.921341   2.052419   2.524000   2.650383   2.477056
    10  H    3.223550   2.053600   2.939179   2.795033   3.438172
    11  O    1.302483   2.444531   2.946572   3.977587   3.163481
    12  H    1.904965   2.488797   2.552720   3.547546   2.888948
    13  O    1.219071   2.388214   3.597533   4.430239   3.705139
    14  H    7.015706   7.745700   8.819532   9.397084   8.510552
    15  C    6.105408   6.917220   8.063034   8.688331   7.830409
    16  O    3.924942   4.193442   4.999172   5.475626   4.616569
    17  H    4.639344   5.228575   6.649097   7.162828   6.792048
    18  H    6.500930   7.342992   8.602908   9.225212   8.484092
    19  H    5.853705   6.843869   7.907881   8.637873   7.608554
    20  C    4.825388   5.263565   6.165767   6.664970   5.794996
    21  H    3.797453   4.757024   6.046819   6.756472   6.034187
    22  N    4.051916   4.712997   6.038914   6.612008   6.055511
    23  C    5.112266   5.688788   6.852614   7.377212   6.679309
    24  H    6.631746   7.143778   7.954683   8.449870   7.466769
    25  O    5.931464   6.356335   7.084671   7.560373   6.563677
    26  H    5.775222   6.132557   7.321852   7.713042   7.210931
    27  Cu   2.799861   2.927872   4.245418   4.680177   4.379404
    28  Cl   4.831453   4.449281   5.685744   5.726139   5.974215
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439318   0.000000
     8  H    2.466512   2.076889   0.000000
     9  H    3.584730   1.012261   2.879754   0.000000
    10  H    3.843317   1.009467   2.223881   1.616291   0.000000
    11  O    2.786253   3.621823   2.805592   4.047793   4.395885
    12  H    2.078770   3.866924   2.741207   4.245084   4.537411
    13  O    4.051231   2.624145   2.909987   3.133977   3.473615
    14  H    9.577724   6.915011   8.337655   6.907118   7.480983
    15  C    8.766652   6.192986   7.455564   6.298649   6.788648
    16  O    5.894776   3.254294   5.022516   2.960053   3.963567
    17  H    7.305613   4.543777   5.423726   5.053985   4.905811
    18  H    9.260796   6.662914   7.746501   6.908094   7.183078
    19  H    8.526128   6.312573   7.439950   6.395240   7.029221
    20  C    7.026041   4.325808   6.015531   4.128885   4.965696
    21  H    6.611583   4.364354   5.153434   4.765568   5.020669
    22  N    6.727767   4.028466   5.093777   4.408248   4.556146
    23  C    7.641132   4.804942   6.227971   4.910288   5.336835
    24  H    8.807077   6.204077   7.920869   5.910691   6.809803
    25  O    7.957823   5.414284   7.185645   5.043366   6.049512
    26  H    8.177405   5.064477   6.593758   5.172246   5.413474
    27  Cu   5.047116   2.025662   3.364215   2.513790   2.555654
    28  Cl   6.567613   3.205801   4.547917   3.637779   2.959630
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959817   0.000000
    13  O    2.170137   2.995584   0.000000
    14  H    7.834002   8.719025   5.854582   0.000000
    15  C    6.898012   7.802721   4.914214   1.085954   0.000000
    16  O    4.975534   5.630603   3.174569   4.067389   3.611018
    17  H    5.608896   6.441975   3.527159   3.741079   2.826801
    18  H    7.269397   8.193704   5.284007   1.740821   1.084431
    19  H    6.477002   7.399753   4.686518   1.766671   1.086012
    20  C    5.816851   6.565404   3.876248   2.881244   2.557817
    21  H    4.571633   5.485201   2.580463   3.623472   2.569658
    22  N    5.034461   5.882626   2.890650   3.433790   2.492394
    23  C    6.097326   6.934945   3.981364   2.177322   1.523846
    24  H    7.512143   8.287359   5.648599   2.036060   2.488102
    25  O    6.837800   7.560982   5.041724   2.770687   2.914836
    26  H    6.863880   7.655193   4.705307   2.461668   2.147789
    27  Cu   4.051039   4.693552   2.058921   5.089130   4.296204
    28  Cl   6.107669   6.621007   4.263228   5.678464   5.115625
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577590   0.000000
    18  H    4.442356   2.632953   0.000000
    19  H    3.724378   3.332194   1.763250   0.000000
    20  C    1.210662   3.267761   3.475738   2.810181   0.000000
    21  H    3.054574   1.619655   2.732567   2.513987   2.847292
    22  N    2.664533   1.010009   2.684638   2.822356   2.418937
    23  C    2.394322   2.038907   2.139876   2.170310   1.521105
    24  H    2.996103   4.504681   3.499229   2.781287   1.909673
    25  O    2.177750   4.416552   3.955570   3.101021   1.312420
    26  H    2.899041   2.245728   2.502143   3.058379   2.086925
    27  Cu   2.256402   2.555029   4.668953   4.527834   2.908427
    28  Cl   3.650674   3.096060   5.274280   5.758789   3.970045
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012379   0.000000
    23  C    2.051361   1.470381   0.000000
    24  H    4.163486   3.847765   2.467794   0.000000
    25  O    3.967624   3.630244   2.439323   0.958793   0.000000
    26  H    2.899302   2.068904   1.088329   2.756466   2.819360
    27  Cu   2.521220   2.021676   2.926580   4.783179   4.188023
    28  Cl   4.075192   3.177999   3.684227   5.494470   5.062592
                   26         27         28
    26  H    0.000000
    27  Cu   3.239242   0.000000
    28  Cl   3.253937   2.281870   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.72D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.348177   -1.060792   -0.586038
      2          6           0       -2.938550    0.115343    0.168748
      3          6           0       -3.963436   -0.270530    1.227306
      4          1           0       -4.306308    0.627402    1.728801
      5          1           0       -3.535002   -0.941560    1.965657
      6          1           0       -4.839346   -0.741292    0.791461
      7          7           0       -1.813335    0.891383    0.710607
      8          1           0       -3.419863    0.723844   -0.594946
      9          1           0       -1.656443    0.647620    1.680471
     10          1           0       -2.028012    1.877702    0.700048
     11          8           0       -3.116068   -2.039733   -0.971370
     12          1           0       -4.031113   -1.946391   -0.697088
     13          8           0       -1.165143   -1.093824   -0.878397
     14          1           0        4.657064   -1.325010   -0.308664
     15          6           0        3.743846   -1.319657   -0.896287
     16          8           0        1.025523   -0.562449    1.356891
     17          1           0        1.814095    0.434345   -1.987314
     18          1           0        4.019176   -1.001509   -1.895769
     19          1           0        3.354295   -2.332036   -0.948836
     20          6           0        2.182200   -0.732834    1.042612
     21          1           0        1.298905   -1.062335   -1.644076
     22          7           0        1.553881   -0.176261   -1.226021
     23          6           0        2.708618   -0.353572   -0.333181
     24          1           0        3.911852   -1.332647    1.586103
     25          8           0        3.022732   -1.217997    1.926111
     26          1           0        3.161409    0.627230   -0.201023
     27         29           0       -0.076012    0.544715   -0.271654
     28         17           0        0.657438    2.705078   -0.229047
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7353922      0.3368873      0.2898755
 Leave Link  202 at Tue Jul 27 00:22:19 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8785050381 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2161
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.34D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    292.749 Ang**2
 GePol: Cavity volume                                =    304.156 Ang**3
 Leave Link  301 at Tue Jul 27 00:22:19 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.53D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:22:20 2021, MaxMem=  4294967296 cpu:        17.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:22:20 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000310    0.000114   -0.000071 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 00:22:24 2021, MaxMem=  4294967296 cpu:        42.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14009763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2147.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.40D-15 for   1524    681.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2147.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.07D-11 for   1612   1610.
 E= -2747.58980493533    
 DIIS: error= 2.15D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58980493533     IErMin= 1 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-05 BMatP= 8.20D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=8.84D-05 MaxDP=1.57D-02              OVMax= 4.15D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.22D-05    CP:  1.00D+00
 E= -2747.58981370306     Delta-E=       -0.000008767728 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58981370306     IErMin= 2 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-07 BMatP= 8.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-01 0.103D+01
 Coeff:     -0.314D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.10D-05 MaxDP=3.79D-03 DE=-8.77D-06 OVMax= 1.41D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.00D+00  1.20D+00
 E= -2747.58981404698     Delta-E=       -0.000000343920 Rises=F Damp=F
 DIIS: error= 5.20D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58981404698     IErMin= 3 ErrMin= 5.20D-06
 ErrMax= 5.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 6.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-01 0.202D+00 0.810D+00
 Coeff:     -0.118D-01 0.202D+00 0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.43D-06 MaxDP=9.23D-04 DE=-3.44D-07 OVMax= 5.25D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.83D-06    CP:  1.00D+00  1.14D+00  6.38D-01
 E= -2747.58981407096     Delta-E=       -0.000000023980 Rises=F Damp=F
 DIIS: error= 5.91D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58981407096     IErMin= 3 ErrMin= 5.20D-06
 ErrMax= 5.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04-0.114D+00 0.486D+00 0.628D+00
 Coeff:      0.172D-04-0.114D+00 0.486D+00 0.628D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=7.03D-04 DE=-2.40D-08 OVMax= 3.32D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.10D-07    CP:  1.00D+00  1.19D+00  9.18D-01  6.02D-01
 E= -2747.58981409072     Delta-E=       -0.000000019756 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58981409072     IErMin= 5 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.488D-03-0.658D-01 0.208D+00 0.313D+00 0.545D+00
 Coeff:      0.488D-03-0.658D-01 0.208D+00 0.313D+00 0.545D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.88D-07 MaxDP=1.38D-04 DE=-1.98D-08 OVMax= 1.66D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.96D-07    CP:  1.00D+00  1.18D+00  8.84D-01  7.01D-01  8.39D-01
 E= -2747.58981409302     Delta-E=       -0.000000002303 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58981409302     IErMin= 6 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 6.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03 0.147D-01-0.849D-01-0.971D-01 0.138D+00 0.103D+01
 Coeff:      0.130D-03 0.147D-01-0.849D-01-0.971D-01 0.138D+00 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.42D-07 MaxDP=9.52D-05 DE=-2.30D-09 OVMax= 3.39D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.00D+00  1.18D+00  8.97D-01  6.74D-01  1.19D+00
                    CP:  1.76D+00
 E= -2747.58981409578     Delta-E=       -0.000000002758 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58981409578     IErMin= 7 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03 0.281D-01-0.101D+00-0.141D+00-0.133D+00 0.367D+00
 Coeff-Com:  0.981D+00
 Coeff:     -0.122D-03 0.281D-01-0.101D+00-0.141D+00-0.133D+00 0.367D+00
 Coeff:      0.981D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.09D-07 MaxDP=6.03D-05 DE=-2.76D-09 OVMax= 3.54D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.18D+00  8.81D-01  6.93D-01  1.38D+00
                    CP:  2.52D+00  1.53D+00
 E= -2747.58981409805     Delta-E=       -0.000000002268 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58981409805     IErMin= 8 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03-0.805D-03 0.362D-01 0.311D-01-0.209D+00-0.856D+00
 Coeff-Com:  0.475D+00 0.152D+01
 Coeff:     -0.190D-03-0.805D-03 0.362D-01 0.311D-01-0.209D+00-0.856D+00
 Coeff:      0.475D+00 0.152D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=9.45D-07 MaxDP=9.82D-05 DE=-2.27D-09 OVMax= 6.76D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.32D-07    CP:  1.00D+00  1.18D+00  8.81D-01  6.89D-01  1.75D+00
                    CP:  3.00D+00  2.70D+00  2.67D+00
 E= -2747.58981410140     Delta-E=       -0.000000003351 Rises=F Damp=F
 DIIS: error= 8.51D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58981410140     IErMin= 9 ErrMin= 8.51D-07
 ErrMax= 8.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 8.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-03-0.304D-01 0.110D+00 0.151D+00 0.120D+00-0.489D+00
 Coeff-Com: -0.100D+01 0.172D+00 0.197D+01
 Coeff:      0.114D-03-0.304D-01 0.110D+00 0.151D+00 0.120D+00-0.489D+00
 Coeff:     -0.100D+01 0.172D+00 0.197D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.48D-04 DE=-3.35D-09 OVMax= 1.02D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.84D-07    CP:  1.00D+00  1.19D+00  8.80D-01  6.82D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58981410383     Delta-E=       -0.000000002437 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58981410383     IErMin=10 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 3.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.841D-04-0.117D-01 0.352D-01 0.518D-01 0.888D-01-0.278D-01
 Coeff-Com: -0.460D+00-0.239D+00 0.745D+00 0.818D+00
 Coeff:      0.841D-04-0.117D-01 0.352D-01 0.518D-01 0.888D-01-0.278D-01
 Coeff:     -0.460D+00-0.239D+00 0.745D+00 0.818D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=2.52D-05 DE=-2.44D-09 OVMax= 2.35D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.19D+00  8.79D-01  6.84D-01  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.23D+00
 E= -2747.58981410402     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 7.32D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58981410402     IErMin=11 ErrMin= 7.32D-08
 ErrMax= 7.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 6.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-05 0.355D-02-0.154D-01-0.201D-01 0.150D-02 0.109D+00
 Coeff-Com:  0.103D+00-0.128D+00-0.251D+00 0.291D+00 0.906D+00
 Coeff:      0.107D-05 0.355D-02-0.154D-01-0.201D-01 0.150D-02 0.109D+00
 Coeff:      0.103D+00-0.128D+00-0.251D+00 0.291D+00 0.906D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.64D-08 MaxDP=1.04D-05 DE=-1.89D-10 OVMax= 8.09D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.28D-08    CP:  1.00D+00  1.19D+00  8.79D-01  6.85D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.25D+00
 E= -2747.58981410405     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 5.31D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58981410405     IErMin=12 ErrMin= 5.31D-08
 ErrMax= 5.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.760D-05 0.142D-02-0.454D-02-0.653D-02-0.822D-02 0.100D-01
 Coeff-Com:  0.539D-01 0.128D-01-0.948D-01-0.476D-01 0.935D-01 0.990D+00
 Coeff:     -0.760D-05 0.142D-02-0.454D-02-0.653D-02-0.822D-02 0.100D-01
 Coeff:      0.539D-01 0.128D-01-0.948D-01-0.476D-01 0.935D-01 0.990D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.51D-08 MaxDP=3.40D-06 DE=-3.09D-11 OVMax= 1.99D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.59D-08    CP:  1.00D+00  1.19D+00  8.79D-01  6.85D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.27D+00  1.08D+00
 E= -2747.58981410401     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 4.86D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58981410405     IErMin=13 ErrMin= 4.86D-08
 ErrMax= 4.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 3.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-05-0.223D-02 0.921D-02 0.121D-01 0.199D-02-0.600D-01
 Coeff-Com: -0.679D-01 0.620D-01 0.158D+00-0.136D+00-0.497D+00-0.304D+00
 Coeff-Com:  0.183D+01
 Coeff:      0.162D-05-0.223D-02 0.921D-02 0.121D-01 0.199D-02-0.600D-01
 Coeff:     -0.679D-01 0.620D-01 0.158D+00-0.136D+00-0.497D+00-0.304D+00
 Coeff:      0.183D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.96D-08 MaxDP=2.90D-06 DE= 4.27D-11 OVMax= 2.93D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.19D+00  8.78D-01  6.85D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.28D+00  1.35D+00  2.30D+00
 E= -2747.58981410405     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 3.59D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58981410405     IErMin=14 ErrMin= 3.59D-08
 ErrMax= 3.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 2.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.864D-05-0.226D-02 0.784D-02 0.109D-01 0.100D-01-0.292D-01
 Coeff-Com: -0.821D-01 0.422D-02 0.158D+00 0.475D-02-0.284D+00-0.117D+01
 Coeff-Com:  0.678D+00 0.169D+01
 Coeff:      0.864D-05-0.226D-02 0.784D-02 0.109D-01 0.100D-01-0.292D-01
 Coeff:     -0.821D-01 0.422D-02 0.158D+00 0.475D-02-0.284D+00-0.117D+01
 Coeff:      0.678D+00 0.169D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.51D-08 MaxDP=4.98D-06 DE=-4.09D-11 OVMax= 4.47D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  1.00D+00  1.19D+00  8.77D-01  6.87D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.27D+00  1.82D+00  3.00D+00  2.78D+00
 E= -2747.58981410407     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58981410407     IErMin=15 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 1.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-05 0.438D-03-0.223D-02-0.271D-02 0.195D-02 0.224D-01
 Coeff-Com:  0.672D-02-0.305D-01-0.268D-01 0.680D-01 0.150D+00-0.193D+00
 Coeff-Com: -0.622D+00 0.458D+00 0.117D+01
 Coeff:      0.151D-05 0.438D-03-0.223D-02-0.271D-02 0.195D-02 0.224D-01
 Coeff:      0.672D-02-0.305D-01-0.268D-01 0.680D-01 0.150D+00-0.193D+00
 Coeff:     -0.622D+00 0.458D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=2.90D-06 DE=-1.36D-11 OVMax= 2.28D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  1.00D+00  1.19D+00  8.77D-01  6.88D-01  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.28D+00  1.97D+00  3.00D+00  3.00D+00  1.86D+00
 E= -2747.58981410404     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 4.67D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58981410407     IErMin=16 ErrMin= 4.67D-09
 ErrMax= 4.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 3.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-05 0.821D-03-0.327D-02-0.427D-02-0.154D-02 0.208D-01
 Coeff-Com:  0.237D-01-0.187D-01-0.546D-01 0.388D-01 0.158D+00 0.177D+00
 Coeff-Com: -0.532D+00-0.147D+00 0.679D+00 0.664D+00
 Coeff:     -0.127D-05 0.821D-03-0.327D-02-0.427D-02-0.154D-02 0.208D-01
 Coeff:      0.237D-01-0.187D-01-0.546D-01 0.388D-01 0.158D+00 0.177D+00
 Coeff:     -0.532D+00-0.147D+00 0.679D+00 0.664D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.52D-09 MaxDP=9.55D-07 DE= 2.09D-11 OVMax= 6.25D-07

 Error on total polarization charges =  0.01453
 SCF Done:  E(UBHandHLYP) =  -2747.58981410     A.U. after   16 cycles
            NFock= 16  Conv=0.65D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739179964331D+03 PE=-9.637023900106D+03 EE= 2.585375616633D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:24:45 2021, MaxMem=  4294967296 cpu:      2238.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14149805D+03


 **** Warning!!: The largest beta MO coefficient is  0.13728440D+03

 Leave Link  801 at Tue Jul 27 00:24:45 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:24:47 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:24:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:29:09 2021, MaxMem=  4294967296 cpu:      4164.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.75D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-03 8.17D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-05 6.41D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-07 4.56D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-09 4.44D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-11 3.60D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-13 2.64D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.23D-15 4.33D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.34D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:46:31 2021, MaxMem=  4294967296 cpu:     16626.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Jul 27 00:46:40 2021, MaxMem=  4294967296 cpu:       141.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:46:40 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:50:10 2021, MaxMem=  4294967296 cpu:      3355.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62190406D+00-2.42823971D+00-7.02450117D-01
 Polarizability= 1.79807668D+02 1.84095302D+00 1.51089708D+02
                -6.20206630D+00 2.56403755D+00 1.36661000D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001160    0.000000594    0.000004989
      2        6           0.000003157    0.000003408   -0.000001990
      3        6          -0.000003033    0.000006591    0.000003282
      4        1           0.000000415    0.000002881    0.000003546
      5        1           0.000003451    0.000001106    0.000008340
      6        1           0.000000303    0.000004540    0.000004076
      7        7           0.000000082    0.000002571   -0.000000954
      8        1          -0.000001914    0.000001007    0.000001410
      9        1           0.000001498    0.000005246    0.000000445
     10        1           0.000002648    0.000002543   -0.000000946
     11        8          -0.000002863   -0.000002779    0.000005749
     12        1          -0.000002753   -0.000001434    0.000009214
     13        8           0.000002279   -0.000000429    0.000002417
     14        1          -0.000000987   -0.000004282   -0.000003267
     15        6          -0.000001006   -0.000003689   -0.000001562
     16        8           0.000000986    0.000001681   -0.000000570
     17        1          -0.000000409   -0.000002550   -0.000004298
     18        1          -0.000001858   -0.000005198   -0.000003728
     19        1          -0.000003040   -0.000003718    0.000000745
     20        6           0.000003132    0.000002917   -0.000003357
     21        1          -0.000002082   -0.000006141    0.000000285
     22        7          -0.000001289   -0.000004315   -0.000001598
     23        6           0.000000145   -0.000000066   -0.000002251
     24        1           0.000000799    0.000001546   -0.000005814
     25        8           0.000000967    0.000001273   -0.000002007
     26        1           0.000000535   -0.000002039   -0.000004920
     27       29          -0.000000185   -0.000000644   -0.000002304
     28       17           0.000002181   -0.000000620   -0.000004932
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000009214 RMS     0.000003127
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 00:50:11 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000007368 RMS     0.000002027
 Search for a local minimum.
 Step number  19 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20266D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.05D-07 DEPred=-1.89D-07 R=-5.55D-01
 Trust test=-5.55D-01 RLast= 8.10D-03 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  0  1  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00117   0.00193   0.00275   0.00288   0.00353
     Eigenvalues ---    0.00425   0.00466   0.01200   0.01309   0.01330
     Eigenvalues ---    0.01483   0.02324   0.02717   0.02943   0.03263
     Eigenvalues ---    0.03420   0.03722   0.03987   0.04056   0.04352
     Eigenvalues ---    0.04537   0.04759   0.04814   0.04882   0.05438
     Eigenvalues ---    0.05505   0.05703   0.06092   0.06123   0.06990
     Eigenvalues ---    0.07118   0.07408   0.08089   0.08680   0.09196
     Eigenvalues ---    0.09414   0.09833   0.10386   0.11407   0.11844
     Eigenvalues ---    0.13174   0.13292   0.14613   0.15777   0.15998
     Eigenvalues ---    0.16956   0.17055   0.17225   0.18409   0.20225
     Eigenvalues ---    0.24136   0.24781   0.25787   0.26255   0.30289
     Eigenvalues ---    0.31667   0.32525   0.34619   0.34651   0.35990
     Eigenvalues ---    0.36073   0.36244   0.36341   0.36383   0.36409
     Eigenvalues ---    0.36928   0.36936   0.46897   0.46998   0.47996
     Eigenvalues ---    0.48008   0.49271   0.51055   0.55999   0.56364
     Eigenvalues ---    0.77042   0.83253   0.91090
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-2.20635418D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.43D-05 SmlDif=  1.00D-05
 RMS Error=  0.1228235256D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.21516   -0.17324   -0.05139    0.00256    0.00691
 Iteration  1 RMS(Cart)=  0.00073645 RMS(Int)=  0.00000030
 Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000026
 ITry= 1 IFail=0 DXMaxC= 2.44D-03 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86687   0.00000   0.00000  -0.00001  -0.00001   2.86686
    R2        2.46134   0.00000   0.00000   0.00000  -0.00001   2.46133
    R3        2.30371   0.00000   0.00000   0.00000   0.00000   2.30371
    R4        2.87824   0.00000   0.00000   0.00000   0.00000   2.87825
    R5        2.77858   0.00000   0.00001  -0.00001   0.00000   2.77858
    R6        2.05726   0.00000   0.00001   0.00000   0.00001   2.05726
    R7        2.04871   0.00000   0.00000   0.00000   0.00000   2.04871
    R8        2.05190   0.00001   0.00001   0.00001   0.00002   2.05192
    R9        2.05172   0.00000   0.00001   0.00000   0.00000   2.05172
   R10        4.05515   0.00000  -0.00001  -0.00002  -0.00003   4.05512
   R11        1.91290   0.00000   0.00000   0.00000   0.00000   1.91290
   R12        1.90762   0.00000   0.00000   0.00000   0.00000   1.90762
   R13        3.82795   0.00000   0.00003   0.00000   0.00003   3.82798
   R14        1.81379   0.00000   0.00000   0.00000   0.00000   1.81380
   R15        3.89080   0.00000  -0.00002  -0.00004  -0.00006   3.89074
   R16        2.05216   0.00000   0.00000   0.00000   0.00000   2.05216
   R17        2.04928   0.00000   0.00000   0.00000   0.00000   2.04928
   R18        2.05226   0.00000   0.00000   0.00000   0.00000   2.05227
   R19        2.87965   0.00000  -0.00001   0.00000   0.00000   2.87965
   R20        2.28782   0.00000  -0.00001   0.00000  -0.00001   2.28781
   R21        1.90864   0.00000   0.00000   0.00000   0.00000   1.90864
   R22        2.87447  -0.00001   0.00000   0.00000   0.00000   2.87447
   R23        2.48011   0.00000   0.00000   0.00000   0.00001   2.48012
   R24        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R25        2.77862   0.00000   0.00000  -0.00001  -0.00001   2.77861
   R26        3.82041   0.00000   0.00001   0.00002   0.00003   3.82044
   R27        2.05664   0.00000   0.00000   0.00000   0.00000   2.05664
   R28        1.81186   0.00000   0.00000   0.00000   0.00000   1.81186
   R29        4.31211   0.00000  -0.00002   0.00000  -0.00001   4.31210
    A1        2.09491   0.00000   0.00001  -0.00001   0.00000   2.09491
    A2        2.11527   0.00000  -0.00002   0.00000  -0.00002   2.11525
    A3        2.07238   0.00000   0.00001   0.00001   0.00002   2.07241
    A4        1.99460   0.00000   0.00001   0.00001   0.00002   1.99462
    A5        1.86996   0.00000  -0.00003  -0.00001  -0.00004   1.86992
    A6        1.83006   0.00000  -0.00001   0.00001   0.00000   1.83006
    A7        1.97418   0.00000   0.00005   0.00000   0.00005   1.97423
    A8        1.87743   0.00000  -0.00002   0.00001  -0.00001   1.87742
    A9        1.90125   0.00000   0.00003   0.00000   0.00003   1.90128
   A10        1.94299   0.00000   0.00003   0.00000   0.00003   1.94302
   A11        1.95381   0.00000  -0.00005   0.00000  -0.00004   1.95376
   A12        1.89874   0.00000  -0.00001   0.00000  -0.00001   1.89873
   A13        1.86468   0.00000  -0.00002  -0.00001  -0.00003   1.86465
   A14        1.66004   0.00000   0.00007  -0.00001   0.00006   1.66010
   A15        1.90005   0.00000   0.00003   0.00000   0.00003   1.90008
   A16        2.44007   0.00000   0.00003   0.00001   0.00003   2.44010
   A17        1.63523   0.00000  -0.00010   0.00001  -0.00010   1.63513
   A18        1.92261   0.00000   0.00001  -0.00001   0.00001   1.92261
   A19        1.92739   0.00000   0.00001   0.00001   0.00002   1.92742
   A20        1.96851   0.00000  -0.00004  -0.00001  -0.00004   1.96847
   A21        1.85279   0.00000  -0.00002  -0.00001  -0.00002   1.85277
   A22        1.86550   0.00000   0.00006   0.00004   0.00009   1.86559
   A23        1.92254   0.00000  -0.00003  -0.00002  -0.00005   1.92249
   A24        1.98715   0.00000  -0.00004  -0.00003  -0.00006   1.98708
   A25        2.00546   0.00000   0.00001   0.00000   0.00002   2.00548
   A26        1.86154   0.00000  -0.00001   0.00000  -0.00001   1.86153
   A27        1.89994   0.00000   0.00000  -0.00001   0.00000   1.89993
   A28        1.95461   0.00000   0.00001   0.00002   0.00002   1.95463
   A29        1.89649   0.00000   0.00000  -0.00001   0.00000   1.89648
   A30        1.90400   0.00000   0.00001  -0.00001   0.00000   1.90399
   A31        1.94463   0.00000  -0.00002   0.00001  -0.00001   1.94463
   A32        2.12981   0.00000   0.00000   0.00000   0.00001   2.12981
   A33        2.08192   0.00000   0.00001   0.00000   0.00001   2.08193
   A34        2.07077  -0.00001  -0.00002   0.00000  -0.00002   2.07075
   A35        1.85747   0.00000   0.00001   0.00000   0.00001   1.85748
   A36        1.90526   0.00000   0.00000   0.00000   0.00000   1.90526
   A37        1.92616   0.00000  -0.00003   0.00002  -0.00001   1.92615
   A38        1.92090   0.00000  -0.00001  -0.00001  -0.00002   1.92087
   A39        1.87970   0.00000  -0.00001  -0.00002  -0.00002   1.87968
   A40        1.97088   0.00001   0.00004   0.00001   0.00005   1.97093
   A41        1.99464   0.00000   0.00000   0.00002   0.00001   1.99465
   A42        1.96664   0.00000  -0.00001  -0.00001  -0.00002   1.96661
   A43        1.91089   0.00000   0.00001   0.00000   0.00001   1.91090
   A44        1.88335   0.00000   0.00000  -0.00001  -0.00001   1.88335
   A45        1.83263   0.00000  -0.00001  -0.00001  -0.00001   1.83262
   A46        1.86690   0.00000   0.00001   0.00001   0.00001   1.86691
   A47        1.98164  -0.00001  -0.00003   0.00000  -0.00004   1.98160
   A48        1.39531   0.00000   0.00000  -0.00001  -0.00001   1.39530
   A49        1.67558   0.00000  -0.00005  -0.00003  -0.00008   1.67550
   A50        1.57434  -0.00001  -0.00004  -0.00006  -0.00010   1.57424
   A51        2.76244   0.00000   0.00040   0.00027   0.00068   2.76311
   A52        1.65822   0.00000  -0.00002   0.00001  -0.00002   1.65820
   A53        2.96965  -0.00001  -0.00004  -0.00007  -0.00011   2.96954
   A54        3.23019   0.00000  -0.00029  -0.00022  -0.00051   3.22968
    D1        0.73145   0.00000  -0.00055   0.00000  -0.00056   0.73089
    D2        2.93304   0.00000  -0.00050  -0.00001  -0.00051   2.93253
    D3       -1.35843   0.00000  -0.00054   0.00000  -0.00053  -1.35896
    D4       -2.44848   0.00000  -0.00055  -0.00001  -0.00056  -2.44904
    D5       -0.24689   0.00000  -0.00050  -0.00002  -0.00052  -0.24741
    D6        1.74483   0.00000  -0.00054  -0.00001  -0.00054   1.74429
    D7       -0.04628   0.00000  -0.00015   0.00005  -0.00009  -0.04638
    D8        3.13271   0.00000  -0.00015   0.00006  -0.00008   3.13262
    D9       -0.00019   0.00000   0.00047  -0.00003   0.00044   0.00025
   D10        3.10355   0.00000   0.00047  -0.00004   0.00043   3.10399
   D11        3.11448   0.00000  -0.00011   0.00002  -0.00008   3.11440
   D12        1.02071   0.00000  -0.00013   0.00002  -0.00011   1.02060
   D13       -1.11046   0.00000  -0.00015   0.00002  -0.00013  -1.11060
   D14        0.96839   0.00000  -0.00012   0.00003  -0.00008   0.96831
   D15       -1.12538   0.00000  -0.00014   0.00003  -0.00011  -1.12549
   D16        3.02663   0.00000  -0.00016   0.00002  -0.00013   3.02650
   D17       -1.71411   0.00000   0.00021   0.00002   0.00023  -1.71388
   D18        2.52807   0.00000   0.00021   0.00003   0.00024   2.52831
   D19        0.36856   0.00000   0.00027   0.00005   0.00032   0.36888
   D20        0.49960   0.00000   0.00024   0.00002   0.00026   0.49986
   D21       -1.54141   0.00000   0.00024   0.00003   0.00027  -1.54114
   D22        2.58227   0.00000   0.00030   0.00006   0.00035   2.58262
   D23        2.60950   0.00000   0.00024   0.00001   0.00025   2.60975
   D24        0.56849   0.00000   0.00025   0.00002   0.00027   0.56876
   D25       -1.59101   0.00000   0.00030   0.00004   0.00034  -1.59067
   D26       -0.30527   0.00000  -0.00006  -0.00006  -0.00012  -0.30539
   D27        2.46000   0.00000   0.00037   0.00023   0.00060   2.46060
   D28        1.81019   0.00000  -0.00002  -0.00005  -0.00007   1.81011
   D29       -1.70773   0.00000   0.00040   0.00024   0.00064  -1.70709
   D30       -2.46746   0.00000  -0.00003  -0.00005  -0.00007  -2.46753
   D31        0.29781   0.00000   0.00040   0.00024   0.00064   0.29845
   D32        0.17325   0.00000  -0.00022   0.00005  -0.00017   0.17308
   D33       -3.05695   0.00000   0.00007   0.00027   0.00034  -3.05661
   D34       -1.23884   0.00000   0.00015   0.00030   0.00046  -1.23839
   D35       -1.13912   0.00000   0.00001   0.00007   0.00008  -1.13905
   D36        2.98591   0.00000   0.00001   0.00008   0.00009   2.98600
   D37        0.91066   0.00000   0.00000   0.00007   0.00008   0.91074
   D38        3.08746   0.00000   0.00001   0.00007   0.00007   3.08753
   D39        0.92931   0.00000   0.00001   0.00008   0.00009   0.92940
   D40       -1.14594   0.00000   0.00000   0.00007   0.00008  -1.14587
   D41        0.99367   0.00000   0.00001   0.00008   0.00008   0.99375
   D42       -1.16448   0.00000   0.00001   0.00009   0.00010  -1.16438
   D43        3.04345   0.00000   0.00000   0.00008   0.00009   3.04354
   D44       -2.49354   0.00000  -0.00024   0.00003  -0.00021  -2.49376
   D45       -0.29125   0.00000  -0.00025   0.00001  -0.00024  -0.29149
   D46        1.69550   0.00000  -0.00024   0.00002  -0.00023   1.69527
   D47        0.68824   0.00000  -0.00024   0.00001  -0.00023   0.68801
   D48        2.89053   0.00000  -0.00025   0.00000  -0.00025   2.89028
   D49       -1.40590   0.00000  -0.00024   0.00000  -0.00024  -1.40615
   D50        3.12505   0.00000  -0.00003  -0.00004  -0.00007   3.12499
   D51       -0.05560   0.00000  -0.00003  -0.00002  -0.00005  -0.05565
   D52       -1.34296   0.00000  -0.00001   0.00003   0.00002  -1.34294
   D53        2.72158   0.00000   0.00000   0.00002   0.00002   2.72161
   D54        0.75776   0.00000   0.00000   0.00003   0.00003   0.75779
   D55        0.68966   0.00000  -0.00001   0.00002   0.00002   0.68967
   D56       -1.52898   0.00000   0.00000   0.00002   0.00002  -1.52897
   D57        2.79037   0.00000   0.00000   0.00002   0.00003   2.79040
   D58        2.79078   0.00000   0.00000   0.00000   0.00000   2.79079
   D59        0.57214   0.00000   0.00001   0.00000   0.00000   0.57215
   D60       -1.39168   0.00000   0.00001   0.00000   0.00001  -1.39167
   D61        2.00458   0.00000   0.00051  -0.00001   0.00050   2.00508
   D62       -0.76847   0.00000   0.00011  -0.00028  -0.00017  -0.76864
   D63       -0.01628   0.00000   0.00052  -0.00002   0.00050  -0.01577
   D64       -2.78933   0.00000   0.00012  -0.00028  -0.00016  -2.78950
   D65       -2.14080   0.00000   0.00052   0.00000   0.00052  -2.14028
   D66        1.36933   0.00000   0.00012  -0.00027  -0.00015   1.36918
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002437     0.001800     NO 
 RMS     Displacement     0.000736     0.001200     YES
 Predicted change in Energy=-1.042892D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:50:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.243775   -0.743560   -0.986428
      2          6           0       -2.952284    0.298896   -0.142144
      3          6           0       -4.044975   -0.261785    0.758691
      4          1           0       -4.472074    0.547954    1.339420
      5          1           0       -3.650293   -1.010038    1.439399
      6          1           0       -4.856737   -0.700799    0.186755
      7          7           0       -1.916096    1.035091    0.596970
      8          1           0       -3.394503    0.986634   -0.860914
      9          1           0       -1.831658    0.669185    1.537001
     10          1           0       -2.175872    2.005562    0.695593
     11          8           0       -2.928064   -1.689234   -1.564269
     12          1           0       -3.866643   -1.666554   -1.364747
     13          8           0       -1.039820   -0.694384   -1.171389
     14          1           0        4.716308   -0.791020   -0.109809
     15          6           0        3.857452   -0.739113   -0.772356
     16          8           0        0.923581   -0.390192    1.303821
     17          1           0        1.946694    1.075685   -1.795150
     18          1           0        4.201776   -0.279424   -1.692202
     19          1           0        3.522437   -1.748429   -0.992511
     20          6           0        2.109644   -0.475325    1.076441
     21          1           0        1.475928   -0.471092   -1.699393
     22          7           0        1.651737    0.359116   -1.147347
     23          6           0        2.733065    0.104543   -0.184056
     24          1           0        3.813043   -1.081021    1.691537
     25          8           0        2.893720   -1.044989    1.961407
     26          1           0        3.125673    1.074154    0.116230
     27         29           0       -0.086300    0.886032   -0.259188
     28         17           0        0.537217    3.045709    0.133139
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517075   0.000000
     3  C    2.553796   1.523102   0.000000
     4  H    3.470288   2.137013   1.084129   0.000000
     5  H    2.816725   2.168364   1.085827   1.764273   0.000000
     6  H    2.864569   2.175892   1.085726   1.742408   1.766423
     7  N    2.403773   1.470360   2.498033   2.705838   2.810636
     8  H    2.081706   1.088656   2.145876   2.488990   3.056725
     9  H    2.921195   2.052424   2.524133   2.650572   2.477247
    10  H    3.223582   2.053614   2.939114   2.794939   3.438170
    11  O    1.302480   2.444523   2.946396   3.977485   3.163059
    12  H    1.904926   2.488736   2.552287   3.547268   2.888088
    13  O    1.219072   2.388194   3.597681   4.430343   3.705458
    14  H    7.015230   7.745725   8.820117   9.397844   8.511640
    15  C    6.104983   6.917162   8.063517   8.688910   7.831443
    16  O    3.924571   4.193804   5.000021   5.476722   4.617674
    17  H    4.639365   5.228366   6.649138   7.162724   6.792555
    18  H    6.500666   7.342868   8.603261   9.225560   8.485028
    19  H    5.853119   6.843733   7.908385   8.638489   7.609695
    20  C    4.824897   5.263790   6.166515   6.665979   5.796079
    21  H    3.797202   4.756781   6.047012   6.756594   6.034949
    22  N    4.051765   4.712862   6.039125   6.612165   6.056183
    23  C    5.111948   5.688824   6.853086   7.377779   6.680206
    24  H    6.631019   7.143963   7.955489   8.451078   7.467931
    25  O    5.930804   6.356627   7.085579   7.561697   6.564892
    26  H    5.775024   6.132646   7.322273   7.713550   7.211681
    27  Cu   2.799847   2.927847   4.245547   4.680263   4.379763
    28  Cl   4.831760   4.449425   5.685712   5.725985   5.974164
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439325   0.000000
     8  H    2.466408   2.076887   0.000000
     9  H    3.584846   1.012262   2.879801   0.000000
    10  H    3.843221   1.009467   2.223959   1.616277   0.000000
    11  O    2.786192   3.621738   2.805806   4.047484   4.395941
    12  H    2.078492   3.866763   2.741563   4.244641   4.537416
    13  O    4.051352   2.624126   2.909768   3.133959   3.473607
    14  H    9.578062   6.915418   8.337234   6.907969   7.481422
    15  C    8.766895   6.193280   7.454992   6.299397   6.788896
    16  O    5.895455   3.254972   5.022707   2.961080   3.964365
    17  H    7.305512   4.543681   5.423017   5.054148   4.905509
    18  H    9.260923   6.663079   7.745799   6.908685   7.183113
    19  H    8.526356   6.312851   7.439217   6.396063   7.029429
    20  C    7.026581   4.326412   6.015506   4.129877   4.966437
    21  H    6.611577   4.364367   5.152583   4.765984   5.020500
    22  N    6.727813   4.028525   5.093168   4.408617   4.556073
    23  C    7.641411   4.805270   6.227625   4.910962   5.337163
    24  H    8.807611   6.204760   7.920791   5.911832   6.810727
    25  O    7.958481   5.415049   7.185731   5.044572   6.050529
    26  H    8.177671   5.064788   6.593570   5.172786   5.413830
    27  Cu   5.047174   2.025680   3.363986   2.513880   2.555634
    28  Cl   6.567643   3.205694   4.548226   3.637343   2.959580
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959819   0.000000
    13  O    2.170150   2.995569   0.000000
    14  H    7.833177   8.718283   5.853998   0.000000
    15  C    6.897325   7.802097   4.913705   1.085954   0.000000
    16  O    4.974799   5.629974   3.173979   4.067405   3.611074
    17  H    5.609042   6.442050   3.527249   3.741085   2.826764
    18  H    7.269013   8.193335   5.283726   1.740816   1.084431
    19  H    6.476062   7.398903   4.685851   1.766670   1.086012
    20  C    5.815964   6.564635   3.875545   2.881241   2.557825
    21  H    4.571354   5.484904   2.580239   3.623423   2.569609
    22  N    5.034297   5.882441   2.890487   3.433787   2.492370
    23  C    6.096803   6.934476   3.980925   2.177337   1.523844
    24  H    7.510840   8.286211   5.647664   2.035887   2.487899
    25  O    6.836564   7.559904   5.040839   2.770607   2.914756
    26  H    6.863536   7.654884   4.704999   2.461724   2.147796
    27  Cu   4.051031   4.693500   2.058889   5.089190   4.296233
    28  Cl   6.108114   6.621410   4.263465   5.678407   5.115541
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577594   0.000000
    18  H    4.442408   2.632928   0.000000
    19  H    3.724514   3.332089   1.763249   0.000000
    20  C    1.210659   3.267754   3.475742   2.810221   0.000000
    21  H    3.054656   1.619664   2.732588   2.513856   2.847256
    22  N    2.664563   1.010009   2.684642   2.822276   2.418926
    23  C    2.394321   2.038901   2.139871   2.170303   1.521103
    24  H    2.996090   4.504622   3.499052   2.781006   1.909654
    25  O    2.177756   4.416541   3.955497   3.100926   1.312424
    26  H    2.898947   2.245744   2.502119   3.058383   2.086914
    27  Cu   2.256459   2.555036   4.668984   4.527818   2.908500
    28  Cl   3.650369   3.096113   5.274217   5.758679   3.969890
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012379   0.000000
    23  C    2.051340   1.470376   0.000000
    24  H    4.163235   3.847662   2.467745   0.000000
    25  O    3.967486   3.630204   2.439312   0.958793   0.000000
    26  H    2.899299   2.068911   1.088329   2.756602   2.819441
    27  Cu   2.521216   2.021692   2.926634   4.783253   4.188127
    28  Cl   4.075198   3.177983   3.684130   5.494501   5.062556
                   26         27         28
    26  H    0.000000
    27  Cu   3.239306   0.000000
    28  Cl   3.253831   2.281863   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.91D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.347786   -1.061383   -0.585571
      2          6           0       -2.938677    0.115293    0.167952
      3          6           0       -3.964184   -0.269792    1.226200
      4          1           0       -4.307349    0.628493    1.726858
      5          1           0       -3.536216   -0.940316    1.965295
      6          1           0       -4.839853   -0.740811    0.790144
      7          7           0       -1.813790    0.891809    0.709809
      8          1           0       -3.419587    0.723169   -0.596498
      9          1           0       -1.657269    0.648663    1.679889
     10          1           0       -2.028576    1.878098    0.698577
     11          8           0       -3.115283   -2.040957   -0.970067
     12          1           0       -4.030377   -1.947640   -0.695938
     13          8           0       -1.164688   -1.094279   -0.877692
     14          1           0        4.657018   -1.325020   -0.308674
     15          6           0        3.743815   -1.319547   -0.896318
     16          8           0        1.025568   -0.562168    1.356984
     17          1           0        1.814103    0.434481   -1.987277
     18          1           0        4.019196   -1.001312   -1.895759
     19          1           0        3.354207   -2.331898   -0.948987
     20          6           0        2.182186   -0.732768    1.042618
     21          1           0        1.298908   -1.062207   -1.644045
     22          7           0        1.553879   -0.176131   -1.225992
     23          6           0        2.708611   -0.353470   -0.333159
     24          1           0        3.911722   -1.333066    1.585872
     25          8           0        3.022674   -1.218225    1.926002
     26          1           0        3.161411    0.627323   -0.200957
     27         29           0       -0.076072    0.544833   -0.271680
     28         17           0        0.657539    2.705127   -0.228743
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7353953      0.3369184      0.2898527
 Leave Link  202 at Tue Jul 27 00:50:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8806693839 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2160
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.10D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     133
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    292.740 Ang**2
 GePol: Cavity volume                                =    304.150 Ang**3
 Leave Link  301 at Tue Jul 27 00:50:11 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.86D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.53D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:50:12 2021, MaxMem=  4294967296 cpu:        17.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:50:13 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5091.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000070    0.000031   -0.000019 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Tue Jul 27 00:50:15 2021, MaxMem=  4294967296 cpu:        25.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13996800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    332.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.58D-15 for   1245   1082.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    477.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.28D-10 for   1750   1732.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.44D-15 for    295.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.13D-15 for   1728    496.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    328.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.71D-16 for   1854   1167.
 E= -2747.58981286267    
 DIIS: error= 7.51D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58981286267     IErMin= 1 ErrMin= 7.51D-05
 ErrMax= 7.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.475 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=4.80D-05 MaxDP=7.80D-03              OVMax= 2.19D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.13D-05    CP:  1.00D+00
 E= -2747.58981407089     Delta-E=       -0.000001208221 Rises=F Damp=F
 DIIS: error= 4.36D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58981407089     IErMin= 2 ErrMin= 4.36D-06
 ErrMax= 4.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-08 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.305D-01 0.103D+01
 Coeff:     -0.305D-01 0.103D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.52D-06 MaxDP=1.57D-03 DE=-1.21D-06 OVMax= 7.59D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.15D-06    CP:  1.00D+00  1.16D+00
 E= -2747.58981412086     Delta-E=       -0.000000049965 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58981412086     IErMin= 3 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-08 BMatP= 9.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-01 0.196D+00 0.816D+00
 Coeff:     -0.113D-01 0.196D+00 0.816D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=2.60D-04 DE=-5.00D-08 OVMax= 2.63D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.46D-06    CP:  1.00D+00  1.15D+00  8.85D-01
 E= -2747.58981412448     Delta-E=       -0.000000003619 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58981412448     IErMin= 4 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 2.02D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-03-0.129D+00 0.490D+00 0.638D+00
 Coeff:      0.404D-03-0.129D+00 0.490D+00 0.638D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=2.53D-04 DE=-3.62D-09 OVMax= 1.57D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.81D-07    CP:  1.00D+00  1.18D+00  1.10D+00  6.33D-01
 E= -2747.58981412752     Delta-E=       -0.000000003045 Rises=F Damp=F
 DIIS: error= 5.59D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58981412752     IErMin= 5 ErrMin= 5.59D-07
 ErrMax= 5.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 1.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.581D-03-0.616D-01 0.173D+00 0.267D+00 0.621D+00
 Coeff:      0.581D-03-0.616D-01 0.173D+00 0.267D+00 0.621D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=6.14D-05 DE=-3.04D-09 OVMax= 5.14D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.00D+00  1.17D+00  1.06D+00  7.75D-01  1.11D+00
 E= -2747.58981412792     Delta-E=       -0.000000000393 Rises=F Damp=F
 DIIS: error= 4.94D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58981412792     IErMin= 6 ErrMin= 4.94D-07
 ErrMax= 4.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 6.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.195D-01-0.104D+00-0.115D+00 0.272D+00 0.928D+00
 Coeff:      0.112D-03 0.195D-01-0.104D+00-0.115D+00 0.272D+00 0.928D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.13D-07 MaxDP=5.58D-05 DE=-3.93D-10 OVMax= 8.53D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  1.00D+00  1.18D+00  1.07D+00  7.61D-01  1.71D+00
                    CP:  1.61D+00
 E= -2747.58981412830     Delta-E=       -0.000000000386 Rises=F Damp=F
 DIIS: error= 4.50D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58981412830     IErMin= 7 ErrMin= 4.50D-07
 ErrMax= 4.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03 0.258D-01-0.910D-01-0.122D+00-0.604D-01 0.369D+00
 Coeff-Com:  0.878D+00
 Coeff:     -0.119D-03 0.258D-01-0.910D-01-0.122D+00-0.604D-01 0.369D+00
 Coeff:      0.878D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.17D-07 MaxDP=4.64D-05 DE=-3.86D-10 OVMax= 7.78D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.12D-08    CP:  1.00D+00  1.18D+00  1.05D+00  8.13D-01  2.11D+00
                    CP:  2.43D+00  1.65D+00
 E= -2747.58981412857     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 3.79D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58981412857     IErMin= 8 ErrMin= 3.79D-07
 ErrMax= 3.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 1.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03-0.705D-02 0.534D-01 0.548D-01-0.237D+00-0.610D+00
 Coeff-Com:  0.267D+00 0.148D+01
 Coeff:     -0.129D-03-0.705D-02 0.534D-01 0.548D-01-0.237D+00-0.610D+00
 Coeff:      0.267D+00 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.60D-07 MaxDP=9.41D-05 DE=-2.66D-10 OVMax= 1.41D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.00D+00  1.18D+00  1.04D+00  8.54D-01  2.81D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00
 E= -2747.58981412889     Delta-E=       -0.000000000322 Rises=F Damp=F
 DIIS: error= 2.80D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58981412889     IErMin= 9 ErrMin= 2.80D-07
 ErrMax= 2.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 9.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-03-0.343D-01 0.125D+00 0.165D+00 0.104D-01-0.623D+00
 Coeff-Com: -0.102D+01 0.399D+00 0.198D+01
 Coeff:      0.119D-03-0.343D-01 0.125D+00 0.165D+00 0.104D-01-0.623D+00
 Coeff:     -0.102D+01 0.399D+00 0.198D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.61D-04 DE=-3.22D-10 OVMax= 2.54D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.56D-07    CP:  1.00D+00  1.19D+00  1.01D+00  9.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58981412922     Delta-E=       -0.000000000333 Rises=F Damp=F
 DIIS: error= 8.73D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58981412922     IErMin=10 ErrMin= 8.73D-08
 ErrMax= 8.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 5.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.893D-04-0.120D-01 0.346D-01 0.496D-01 0.812D-01-0.786D-01
 Coeff-Com: -0.471D+00-0.304D+00 0.807D+00 0.894D+00
 Coeff:      0.893D-04-0.120D-01 0.346D-01 0.496D-01 0.812D-01-0.786D-01
 Coeff:     -0.471D+00-0.304D+00 0.807D+00 0.894D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.94D-07 MaxDP=6.47D-05 DE=-3.33D-10 OVMax= 8.70D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.12D-08    CP:  1.00D+00  1.19D+00  1.01D+00  9.67D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
 E= -2747.58981412931     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.49D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58981412931     IErMin=11 ErrMin= 2.49D-08
 ErrMax= 2.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 1.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-05 0.305D-02-0.133D-01-0.169D-01 0.209D-01 0.867D-01
 Coeff-Com:  0.691D-01-0.151D+00-0.155D+00 0.232D+00 0.925D+00
 Coeff:      0.185D-05 0.305D-02-0.133D-01-0.169D-01 0.209D-01 0.867D-01
 Coeff:      0.691D-01-0.151D+00-0.155D+00 0.232D+00 0.925D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.92D-05 DE=-8.55D-11 OVMax= 2.00D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00  1.19D+00  1.01D+00  9.76D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.24D+00
 E= -2747.58981412929     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 2.04D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58981412931     IErMin=12 ErrMin= 2.04D-08
 ErrMax= 2.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.697D-05 0.201D-02-0.714D-02-0.959D-02-0.229D-03 0.325D-01
 Coeff-Com:  0.631D-01-0.215D-01-0.118D+00-0.517D-02 0.305D+00 0.759D+00
 Coeff:     -0.697D-05 0.201D-02-0.714D-02-0.959D-02-0.229D-03 0.325D-01
 Coeff:      0.631D-01-0.215D-01-0.118D+00-0.517D-02 0.305D+00 0.759D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=2.77D-06 DE= 2.09D-11 OVMax= 3.79D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.43D-09    CP:  1.00D+00  1.19D+00  1.01D+00  9.77D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.29D+00  1.12D+00
 E= -2747.58981412926     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.58981412931     IErMin=13 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-13 BMatP= 4.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-05-0.125D-02 0.557D-02 0.699D-02-0.852D-02-0.387D-01
 Coeff-Com: -0.262D-01 0.632D-01 0.671D-01-0.105D+00-0.391D+00 0.222D-01
 Coeff-Com:  0.141D+01
 Coeff:     -0.132D-05-0.125D-02 0.557D-02 0.699D-02-0.852D-02-0.387D-01
 Coeff:     -0.262D-01 0.632D-01 0.671D-01-0.105D+00-0.391D+00 0.222D-01
 Coeff:      0.141D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.48D-08 MaxDP=5.04D-06 DE= 2.27D-11 OVMax= 6.87D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.27D-09    CP:  1.00D+00  1.19D+00  1.00D+00  9.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.36D+00  1.44D+00  2.31D+00
 E= -2747.58981412934     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58981412934     IErMin=14 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 2.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-05-0.239D-02 0.883D-02 0.118D-01-0.224D-02-0.456D-01
 Coeff-Com: -0.694D-01 0.417D-01 0.141D+00-0.375D-01-0.448D+00-0.745D+00
 Coeff-Com:  0.546D+00 0.160D+01
 Coeff:      0.605D-05-0.239D-02 0.883D-02 0.118D-01-0.224D-02-0.456D-01
 Coeff:     -0.694D-01 0.417D-01 0.141D+00-0.375D-01-0.448D+00-0.745D+00
 Coeff:      0.546D+00 0.160D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.97D-08 MaxDP=8.85D-06 DE=-7.19D-11 OVMax= 1.20D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.03D-09    CP:  1.00D+00  1.19D+00  1.00D+00  9.82D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.47D+00  2.04D+00  3.00D+00  2.47D+00
 E= -2747.58981412925     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 8.20D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58981412934     IErMin=15 ErrMin= 8.20D-09
 ErrMax= 8.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-14 BMatP= 1.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-05-0.502D-03 0.110D-02 0.193D-02 0.498D-02 0.316D-02
 Coeff-Com: -0.245D-01-0.237D-01 0.364D-01 0.585D-01 0.201D-01-0.489D+00
 Coeff-Com: -0.711D+00 0.102D+01 0.111D+01
 Coeff:      0.452D-05-0.502D-03 0.110D-02 0.193D-02 0.498D-02 0.316D-02
 Coeff:     -0.245D-01-0.237D-01 0.364D-01 0.585D-01 0.201D-01-0.489D+00
 Coeff:     -0.711D+00 0.102D+01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.97D-08 MaxDP=7.17D-06 DE= 8.91D-11 OVMax= 1.08D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.22D-09    CP:  1.00D+00  1.19D+00  1.00D+00  9.86D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.58D+00  2.51D+00  3.00D+00  3.00D+00  2.22D+00
 E= -2747.58981412924     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 2.87D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58981412934     IErMin=16 ErrMin= 2.87D-09
 ErrMax= 2.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-14 BMatP= 9.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-05 0.802D-03-0.316D-02-0.393D-02 0.148D-02 0.198D-01
 Coeff-Com:  0.178D-01-0.211D-01-0.439D-01 0.312D-01 0.175D+00 0.154D+00
 Coeff-Com: -0.386D+00-0.326D+00 0.253D+00 0.113D+01
 Coeff:     -0.120D-05 0.802D-03-0.316D-02-0.393D-02 0.148D-02 0.198D-01
 Coeff:      0.178D-01-0.211D-01-0.439D-01 0.312D-01 0.175D+00 0.154D+00
 Coeff:     -0.386D+00-0.326D+00 0.253D+00 0.113D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.82D-06 DE= 8.19D-12 OVMax= 4.62D-07

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.47D-09    CP:  1.00D+00  1.19D+00  1.00D+00  9.87D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.63D+00  2.69D+00  3.00D+00  3.00D+00  2.78D+00
                    CP:  1.55D+00
 E= -2747.58981412925     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 8.47D-10 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58981412934     IErMin=17 ErrMin= 8.47D-10
 ErrMax= 8.47D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-15 BMatP= 1.60D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.72D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.74D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.106D-04 0.486D-04-0.621D-03 0.329D-04 0.463D-03 0.232D-02
 Coeff-Com: -0.272D-02-0.244D-02 0.381D-02 0.526D-01 0.404D-01-0.121D+00
 Coeff-Com: -0.850D-01 0.142D+00 0.970D+00
 Coeff:      0.106D-04 0.486D-04-0.621D-03 0.329D-04 0.463D-03 0.232D-02
 Coeff:     -0.272D-02-0.244D-02 0.381D-02 0.526D-01 0.404D-01-0.121D+00
 Coeff:     -0.850D-01 0.142D+00 0.970D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.51D-09 MaxDP=5.17D-07 DE=-1.36D-11 OVMax= 5.70D-08

 Error on total polarization charges =  0.01453
 SCF Done:  E(UBHandHLYP) =  -2747.58981413     A.U. after   17 cycles
            NFock= 17  Conv=0.35D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739179997422D+03 PE=-9.637028445722D+03 EE= 2.585377964787D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:52:44 2021, MaxMem=  4294967296 cpu:      2362.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14174376D+03


 **** Warning!!: The largest beta MO coefficient is  0.13762283D+03

 Leave Link  801 at Tue Jul 27 00:52:44 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:52:46 2021, MaxMem=  4294967296 cpu:        24.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:52:46 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:57:07 2021, MaxMem=  4294967296 cpu:      4146.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 4.74D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 1.74D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-03 8.16D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-05 6.42D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-07 4.56D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-09 4.44D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.81D-11 3.60D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-13 2.64D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.50D-15 4.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   620 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 01:14:24 2021, MaxMem=  4294967296 cpu:     16557.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Jul 27 01:14:33 2021, MaxMem=  4294967296 cpu:       139.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 01:14:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 01:18:03 2021, MaxMem=  4294967296 cpu:      3362.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.62310594D+00-2.42792185D+00-7.04628514D-01
 Polarizability= 1.79807253D+02 1.83937559D+00 1.51102496D+02
                -6.20396658D+00 2.56311335D+00 1.36646912D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001805   -0.000000668    0.000005684
      2        6           0.000000483    0.000001121   -0.000000949
      3        6           0.000000026    0.000003853    0.000004424
      4        1           0.000001332    0.000004822    0.000003517
      5        1           0.000000850    0.000004215    0.000005757
      6        1          -0.000000734    0.000004234    0.000006725
      7        7           0.000001522    0.000001511   -0.000000901
      8        1          -0.000000583    0.000001390    0.000000731
      9        1           0.000002543    0.000004504    0.000000543
     10        1           0.000002282    0.000002467   -0.000001247
     11        8          -0.000001848   -0.000001972    0.000006366
     12        1          -0.000001332    0.000000608    0.000006841
     13        8          -0.000001517   -0.000001046    0.000002495
     14        1          -0.000000638   -0.000003520   -0.000002628
     15        6          -0.000000838   -0.000003652   -0.000002546
     16        8           0.000001220    0.000001546   -0.000000314
     17        1          -0.000001292   -0.000003833   -0.000004328
     18        1          -0.000001653   -0.000005637   -0.000003989
     19        1          -0.000002691   -0.000003932    0.000000703
     20        6           0.000001520    0.000000081   -0.000001934
     21        1          -0.000002455   -0.000004239   -0.000000758
     22        7          -0.000000562   -0.000002646   -0.000002581
     23        6           0.000000715   -0.000001350   -0.000002409
     24        1           0.000001212    0.000001901   -0.000003041
     25        8           0.000001357    0.000002235   -0.000001608
     26        1           0.000000748   -0.000001747   -0.000005556
     27       29           0.000000200   -0.000000241   -0.000002331
     28       17           0.000001939   -0.000000007   -0.000006664
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000006841 RMS     0.000002882
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 01:18:04 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000003589 RMS     0.000000784
 Search for a local minimum.
 Step number  20 out of a maximum of  159
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .78414D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.52D-08 DEPred=-1.04D-08 R= 2.42D+00
 Trust test= 2.42D+00 RLast= 2.56D-03 DXMaxT set to 1.50D+00
 ITU=  0 -1  1  1  1  0  1  0  0  1  1  0  1  1  1  1  1  0  1  0
     Eigenvalues ---    0.00117   0.00193   0.00274   0.00289   0.00354
     Eigenvalues ---    0.00422   0.00467   0.01200   0.01309   0.01334
     Eigenvalues ---    0.01483   0.02317   0.02718   0.02942   0.03262
     Eigenvalues ---    0.03418   0.03722   0.03988   0.04055   0.04351
     Eigenvalues ---    0.04537   0.04759   0.04815   0.04882   0.05438
     Eigenvalues ---    0.05502   0.05704   0.06093   0.06123   0.06990
     Eigenvalues ---    0.07120   0.07412   0.08088   0.08680   0.09196
     Eigenvalues ---    0.09416   0.09833   0.10387   0.11408   0.11845
     Eigenvalues ---    0.13172   0.13292   0.14613   0.15777   0.15999
     Eigenvalues ---    0.16957   0.17057   0.17222   0.18409   0.20227
     Eigenvalues ---    0.24136   0.24781   0.25785   0.26257   0.30289
     Eigenvalues ---    0.31654   0.32521   0.34614   0.34646   0.35990
     Eigenvalues ---    0.36072   0.36244   0.36340   0.36383   0.36410
     Eigenvalues ---    0.36928   0.36936   0.46897   0.46997   0.47996
     Eigenvalues ---    0.48008   0.49272   0.51056   0.55992   0.56364
     Eigenvalues ---    0.77055   0.83250   0.91093
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-2.45910169D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  7.04D-06 SmlDif=  1.00D-05
 RMS Error=  0.4225774443D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.86026    0.20526   -0.04902   -0.02793    0.01143
 Iteration  1 RMS(Cart)=  0.00016069 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 5.22D-04 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86686   0.00000   0.00000   0.00000   0.00000   2.86685
    R2        2.46133   0.00000   0.00000   0.00000   0.00000   2.46133
    R3        2.30371   0.00000   0.00000   0.00000   0.00000   2.30371
    R4        2.87825   0.00000   0.00000   0.00000   0.00000   2.87825
    R5        2.77858   0.00000   0.00000   0.00000   0.00000   2.77858
    R6        2.05726   0.00000   0.00000   0.00000   0.00000   2.05726
    R7        2.04871   0.00000   0.00000   0.00000   0.00000   2.04871
    R8        2.05192   0.00000   0.00000   0.00000   0.00000   2.05192
    R9        2.05172   0.00000   0.00000   0.00000   0.00000   2.05172
   R10        4.05512   0.00000   0.00001  -0.00001   0.00000   4.05512
   R11        1.91290   0.00000   0.00000   0.00000   0.00000   1.91290
   R12        1.90762   0.00000   0.00000   0.00000   0.00000   1.90762
   R13        3.82798   0.00000   0.00000   0.00000   0.00000   3.82798
   R14        1.81380   0.00000   0.00000   0.00000   0.00000   1.81380
   R15        3.89074   0.00000   0.00001   0.00000   0.00002   3.89075
   R16        2.05216   0.00000   0.00000   0.00000   0.00000   2.05216
   R17        2.04928   0.00000   0.00000   0.00000   0.00000   2.04928
   R18        2.05227   0.00000   0.00000   0.00000   0.00000   2.05227
   R19        2.87965   0.00000   0.00000   0.00000   0.00000   2.87965
   R20        2.28781   0.00000   0.00000   0.00000   0.00000   2.28781
   R21        1.90864   0.00000   0.00000   0.00000   0.00000   1.90864
   R22        2.87447   0.00000   0.00000   0.00000   0.00000   2.87447
   R23        2.48012   0.00000   0.00000   0.00000   0.00000   2.48012
   R24        1.91312   0.00000   0.00000   0.00000   0.00000   1.91312
   R25        2.77861   0.00000   0.00000   0.00000   0.00000   2.77861
   R26        3.82044   0.00000   0.00000   0.00000   0.00001   3.82045
   R27        2.05664   0.00000   0.00000   0.00000   0.00000   2.05664
   R28        1.81186   0.00000   0.00000   0.00000   0.00000   1.81186
   R29        4.31210   0.00000  -0.00001   0.00000  -0.00001   4.31209
    A1        2.09491   0.00000   0.00000   0.00000   0.00000   2.09491
    A2        2.11525   0.00000   0.00000  -0.00001  -0.00001   2.11524
    A3        2.07241   0.00000   0.00000   0.00000   0.00000   2.07241
    A4        1.99462   0.00000   0.00000   0.00002   0.00001   1.99463
    A5        1.86992   0.00000  -0.00001  -0.00001  -0.00002   1.86990
    A6        1.83006   0.00000   0.00001   0.00000   0.00000   1.83006
    A7        1.97423   0.00000   0.00000   0.00001   0.00001   1.97424
    A8        1.87742   0.00000   0.00000  -0.00001  -0.00001   1.87742
    A9        1.90128   0.00000   0.00001  -0.00001   0.00000   1.90128
   A10        1.94302   0.00000   0.00000   0.00001   0.00001   1.94303
   A11        1.95376   0.00000  -0.00001   0.00000  -0.00001   1.95376
   A12        1.89873   0.00000   0.00000   0.00000  -0.00001   1.89872
   A13        1.86465   0.00000  -0.00001  -0.00001  -0.00001   1.86463
   A14        1.66010   0.00000   0.00002   0.00001   0.00004   1.66013
   A15        1.90008   0.00000   0.00000   0.00000   0.00001   1.90009
   A16        2.44010   0.00000   0.00000   0.00001   0.00001   2.44011
   A17        1.63513   0.00000  -0.00002  -0.00002  -0.00004   1.63509
   A18        1.92261   0.00000   0.00000   0.00000   0.00000   1.92262
   A19        1.92742   0.00000   0.00000   0.00000   0.00000   1.92742
   A20        1.96847   0.00000   0.00000  -0.00001  -0.00001   1.96845
   A21        1.85277   0.00000   0.00000   0.00000   0.00000   1.85276
   A22        1.86559   0.00000  -0.00001   0.00002   0.00001   1.86561
   A23        1.92249   0.00000   0.00000   0.00000   0.00000   1.92249
   A24        1.98708   0.00000  -0.00001   0.00000  -0.00002   1.98707
   A25        2.00548   0.00000   0.00000   0.00000   0.00000   2.00548
   A26        1.86153   0.00000   0.00000   0.00000   0.00001   1.86154
   A27        1.89993   0.00000  -0.00001   0.00000  -0.00001   1.89993
   A28        1.95463   0.00000   0.00001   0.00000   0.00001   1.95464
   A29        1.89648   0.00000   0.00000   0.00001   0.00001   1.89649
   A30        1.90399   0.00000   0.00000   0.00001   0.00001   1.90400
   A31        1.94463   0.00000  -0.00001  -0.00001  -0.00001   1.94461
   A32        2.12981   0.00000   0.00000   0.00001   0.00001   2.12982
   A33        2.08193   0.00000   0.00000   0.00000   0.00000   2.08193
   A34        2.07075   0.00000   0.00000  -0.00001  -0.00001   2.07074
   A35        1.85748   0.00000   0.00000   0.00000   0.00000   1.85748
   A36        1.90526   0.00000   0.00000   0.00000   0.00000   1.90526
   A37        1.92615   0.00000  -0.00001   0.00000  -0.00001   1.92614
   A38        1.92087   0.00000   0.00000   0.00000   0.00000   1.92087
   A39        1.87968   0.00000   0.00000  -0.00002  -0.00001   1.87967
   A40        1.97093   0.00000   0.00001   0.00001   0.00002   1.97095
   A41        1.99465   0.00000   0.00000  -0.00002  -0.00002   1.99463
   A42        1.96661   0.00000  -0.00001   0.00000  -0.00001   1.96661
   A43        1.91090   0.00000   0.00000   0.00001   0.00001   1.91091
   A44        1.88335   0.00000   0.00001   0.00000   0.00001   1.88335
   A45        1.83262   0.00000   0.00000   0.00001   0.00001   1.83262
   A46        1.86691   0.00000   0.00000   0.00000   0.00001   1.86692
   A47        1.98160   0.00000   0.00000  -0.00001  -0.00001   1.98159
   A48        1.39530   0.00000   0.00000  -0.00001  -0.00001   1.39529
   A49        1.67550   0.00000   0.00000  -0.00001  -0.00001   1.67549
   A50        1.57424   0.00000   0.00002  -0.00002   0.00000   1.57424
   A51        2.76311   0.00000   0.00002   0.00005   0.00006   2.76318
   A52        1.65820   0.00000  -0.00001   0.00000   0.00000   1.65820
   A53        2.96954   0.00000   0.00001  -0.00003  -0.00001   2.96952
   A54        3.22968   0.00000   0.00002  -0.00008  -0.00007   3.22961
    D1        0.73089   0.00000  -0.00011  -0.00005  -0.00015   0.73074
    D2        2.93253   0.00000  -0.00011  -0.00003  -0.00015   2.93238
    D3       -1.35896   0.00000  -0.00011  -0.00005  -0.00016  -1.35912
    D4       -2.44904   0.00000  -0.00010  -0.00006  -0.00016  -2.44920
    D5       -0.24741   0.00000  -0.00011  -0.00004  -0.00015  -0.24755
    D6        1.74429   0.00000  -0.00011  -0.00006  -0.00016   1.74413
    D7       -0.04638   0.00000  -0.00002   0.00003   0.00001  -0.04636
    D8        3.13262   0.00000  -0.00002   0.00004   0.00002   3.13264
    D9        0.00025   0.00000   0.00011  -0.00004   0.00007   0.00032
   D10        3.10399   0.00000   0.00012  -0.00005   0.00007   3.10406
   D11        3.11440   0.00000  -0.00004  -0.00005  -0.00009   3.11430
   D12        1.02060   0.00000  -0.00005  -0.00005  -0.00010   1.02050
   D13       -1.11060   0.00000  -0.00005  -0.00006  -0.00011  -1.11071
   D14        0.96831   0.00000  -0.00003  -0.00006  -0.00009   0.96822
   D15       -1.12549   0.00000  -0.00003  -0.00006  -0.00009  -1.12558
   D16        3.02650   0.00000  -0.00004  -0.00007  -0.00011   3.02639
   D17       -1.71388   0.00000   0.00006   0.00008   0.00014  -1.71374
   D18        2.52831   0.00000   0.00006   0.00009   0.00014   2.52845
   D19        0.36888   0.00000   0.00005   0.00010   0.00015   0.36903
   D20        0.49986   0.00000   0.00005   0.00010   0.00015   0.50001
   D21       -1.54114   0.00000   0.00005   0.00011   0.00015  -1.54099
   D22        2.58262   0.00000   0.00004   0.00012   0.00016   2.58278
   D23        2.60975   0.00000   0.00006   0.00009   0.00015   2.60990
   D24        0.56876   0.00000   0.00005   0.00010   0.00015   0.56891
   D25       -1.59067   0.00000   0.00005   0.00011   0.00016  -1.59051
   D26       -0.30539   0.00000   0.00000  -0.00010  -0.00010  -0.30549
   D27        2.46060   0.00000   0.00002  -0.00004  -0.00003   2.46057
   D28        1.81011   0.00000  -0.00001  -0.00009  -0.00009   1.81002
   D29       -1.70709   0.00000   0.00001  -0.00004  -0.00002  -1.70711
   D30       -2.46753   0.00000  -0.00001  -0.00008  -0.00009  -2.46763
   D31        0.29845   0.00000   0.00001  -0.00003  -0.00002   0.29843
   D32        0.17308   0.00000  -0.00006   0.00008   0.00002   0.17309
   D33       -3.05661   0.00000  -0.00007   0.00016   0.00009  -3.05652
   D34       -1.23839   0.00000  -0.00004   0.00015   0.00012  -1.23827
   D35       -1.13905   0.00000   0.00003   0.00000   0.00004  -1.13901
   D36        2.98600   0.00000   0.00003   0.00001   0.00005   2.98605
   D37        0.91074   0.00000   0.00003   0.00000   0.00004   0.91077
   D38        3.08753   0.00000   0.00003   0.00000   0.00002   3.08756
   D39        0.92940   0.00000   0.00003   0.00001   0.00003   0.92943
   D40       -1.14587   0.00000   0.00002   0.00000   0.00002  -1.14585
   D41        0.99375   0.00000   0.00003  -0.00001   0.00002   0.99377
   D42       -1.16438   0.00000   0.00003   0.00000   0.00003  -1.16435
   D43        3.04354   0.00000   0.00003  -0.00001   0.00002   3.04356
   D44       -2.49376   0.00000   0.00000   0.00006   0.00006  -2.49369
   D45       -0.29149   0.00000   0.00000   0.00005   0.00004  -0.29145
   D46        1.69527   0.00000   0.00000   0.00006   0.00006   1.69534
   D47        0.68801   0.00000   0.00001   0.00005   0.00006   0.68807
   D48        2.89028   0.00000   0.00000   0.00004   0.00004   2.89031
   D49       -1.40615   0.00000   0.00001   0.00005   0.00006  -1.40609
   D50        3.12499   0.00000   0.00003  -0.00001   0.00002   3.12501
   D51       -0.05565   0.00000   0.00002   0.00000   0.00003  -0.05563
   D52       -1.34294   0.00000  -0.00006  -0.00006  -0.00011  -1.34305
   D53        2.72161   0.00000  -0.00005  -0.00003  -0.00008   2.72152
   D54        0.75779   0.00000  -0.00006  -0.00004  -0.00010   0.75769
   D55        0.68967   0.00000  -0.00006  -0.00005  -0.00011   0.68956
   D56       -1.52897   0.00000  -0.00006  -0.00003  -0.00008  -1.52905
   D57        2.79040   0.00000  -0.00006  -0.00004  -0.00010   2.79030
   D58        2.79079   0.00000  -0.00005  -0.00006  -0.00012   2.79067
   D59        0.57215   0.00000  -0.00005  -0.00004  -0.00009   0.57206
   D60       -1.39167   0.00000  -0.00005  -0.00005  -0.00010  -1.39177
   D61        2.00508   0.00000   0.00017   0.00002   0.00018   2.00526
   D62       -0.76864   0.00000   0.00015  -0.00003   0.00011  -0.76852
   D63       -0.01577   0.00000   0.00017   0.00002   0.00019  -0.01558
   D64       -2.78950   0.00000   0.00015  -0.00002   0.00013  -2.78937
   D65       -2.14028   0.00000   0.00016   0.00003   0.00019  -2.14009
   D66        1.36918   0.00000   0.00014  -0.00002   0.00013   1.36931
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000522     0.001800     YES
 RMS     Displacement     0.000161     0.001200     YES
 Predicted change in Energy=-1.118663D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5171         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3025         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2191         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5231         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4704         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0887         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.0841         -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0858         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.0857         -DE/DX =    0.0                 !
 ! R10   R(3,8)                  2.1459         -DE/DX =    0.0                 !
 ! R11   R(7,9)                  1.0123         -DE/DX =    0.0                 !
 ! R12   R(7,10)                 1.0095         -DE/DX =    0.0                 !
 ! R13   R(7,27)                 2.0257         -DE/DX =    0.0                 !
 ! R14   R(11,12)                0.9598         -DE/DX =    0.0                 !
 ! R15   R(13,27)                2.0589         -DE/DX =    0.0                 !
 ! R16   R(14,15)                1.086          -DE/DX =    0.0                 !
 ! R17   R(15,18)                1.0844         -DE/DX =    0.0                 !
 ! R18   R(15,19)                1.086          -DE/DX =    0.0                 !
 ! R19   R(15,23)                1.5238         -DE/DX =    0.0                 !
 ! R20   R(16,20)                1.2107         -DE/DX =    0.0                 !
 ! R21   R(17,22)                1.01           -DE/DX =    0.0                 !
 ! R22   R(20,23)                1.5211         -DE/DX =    0.0                 !
 ! R23   R(20,25)                1.3124         -DE/DX =    0.0                 !
 ! R24   R(21,22)                1.0124         -DE/DX =    0.0                 !
 ! R25   R(22,23)                1.4704         -DE/DX =    0.0                 !
 ! R26   R(22,27)                2.0217         -DE/DX =    0.0                 !
 ! R27   R(23,26)                1.0883         -DE/DX =    0.0                 !
 ! R28   R(24,25)                0.9588         -DE/DX =    0.0                 !
 ! R29   R(27,28)                2.2819         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             120.0295         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.1948         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.7401         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              114.2833         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.1383         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.8545         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.1151         -DE/DX =    0.0                 !
 ! A8    A(7,2,8)              107.5684         -DE/DX =    0.0                 !
 ! A9    A(2,3,4)              108.9351         -DE/DX =    0.0                 !
 ! A10   A(2,3,5)              111.3266         -DE/DX =    0.0                 !
 ! A11   A(2,3,6)              111.9423         -DE/DX =    0.0                 !
 ! A12   A(4,3,5)              108.7891         -DE/DX =    0.0                 !
 ! A13   A(4,3,6)              106.8363         -DE/DX =    0.0                 !
 ! A14   A(4,3,8)               95.1166         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              108.8664         -DE/DX =    0.0                 !
 ! A16   A(5,3,8)              139.8075         -DE/DX =    0.0                 !
 ! A17   A(6,3,8)               93.6863         -DE/DX =    0.0                 !
 ! A18   A(2,7,9)              110.1577         -DE/DX =    0.0                 !
 ! A19   A(2,7,10)             110.4328         -DE/DX =    0.0                 !
 ! A20   A(2,7,27)             112.7848         -DE/DX =    0.0                 !
 ! A21   A(9,7,10)             106.1557         -DE/DX =    0.0                 !
 ! A22   A(9,7,27)             106.8906         -DE/DX =    0.0                 !
 ! A23   A(10,7,27)            110.1506         -DE/DX =    0.0                 !
 ! A24   A(1,11,12)            113.8516         -DE/DX =    0.0                 !
 ! A25   A(1,13,27)            114.9055         -DE/DX =    0.0                 !
 ! A26   A(14,15,18)           106.6579         -DE/DX =    0.0                 !
 ! A27   A(14,15,19)           108.8582         -DE/DX =    0.0                 !
 ! A28   A(14,15,23)           111.9923         -DE/DX =    0.0                 !
 ! A29   A(18,15,19)           108.6605         -DE/DX =    0.0                 !
 ! A30   A(18,15,23)           109.0908         -DE/DX =    0.0                 !
 ! A31   A(19,15,23)           111.4189         -DE/DX =    0.0                 !
 ! A32   A(16,20,23)           122.0292         -DE/DX =    0.0                 !
 ! A33   A(16,20,25)           119.2859         -DE/DX =    0.0                 !
 ! A34   A(23,20,25)           118.6455         -DE/DX =    0.0                 !
 ! A35   A(17,22,21)           106.4259         -DE/DX =    0.0                 !
 ! A36   A(17,22,23)           109.1632         -DE/DX =    0.0                 !
 ! A37   A(17,22,27)           110.3601         -DE/DX =    0.0                 !
 ! A38   A(21,22,23)           110.058          -DE/DX =    0.0                 !
 ! A39   A(21,22,27)           107.6977         -DE/DX =    0.0                 !
 ! A40   A(23,22,27)           112.926          -DE/DX =    0.0                 !
 ! A41   A(15,23,20)           114.2851         -DE/DX =    0.0                 !
 ! A42   A(15,23,22)           112.6786         -DE/DX =    0.0                 !
 ! A43   A(15,23,26)           109.4866         -DE/DX =    0.0                 !
 ! A44   A(20,23,22)           107.9078         -DE/DX =    0.0                 !
 ! A45   A(20,23,26)           105.0012         -DE/DX =    0.0                 !
 ! A46   A(22,23,26)           106.9661         -DE/DX =    0.0                 !
 ! A47   A(20,25,24)           113.5376         -DE/DX =    0.0                 !
 ! A48   A(7,27,13)             79.9448         -DE/DX =    0.0                 !
 ! A49   A(7,27,28)             95.9991         -DE/DX =    0.0                 !
 ! A50   A(13,27,22)            90.1972         -DE/DX =    0.0                 !
 ! A51   A(13,27,28)           158.3147         -DE/DX =    0.0                 !
 ! A52   A(22,27,28)            95.0081         -DE/DX =    0.0                 !
 ! A53   L(7,27,22,13,-1)      170.142          -DE/DX =    0.0                 !
 ! A54   L(7,27,22,13,-2)      185.0472         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)            41.8769         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)           168.0215         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)           -77.8628         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)          -140.3199         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -14.1753         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)            99.9404         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)           -2.6571         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)         179.486          -DE/DX =    0.0                 !
 ! D9    D(2,1,13,27)            0.0144         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,27)         177.8453         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            178.4418         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)             58.4761         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)            -63.6324         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             55.4799         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -64.4857         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)            173.4057         -DE/DX =    0.0                 !
 ! D17   D(1,2,7,9)            -98.1982         -DE/DX =    0.0                 !
 ! D18   D(1,2,7,10)           144.8614         -DE/DX =    0.0                 !
 ! D19   D(1,2,7,27)            21.1354         -DE/DX =    0.0                 !
 ! D20   D(3,2,7,9)             28.6397         -DE/DX =    0.0                 !
 ! D21   D(3,2,7,10)           -88.3007         -DE/DX =    0.0                 !
 ! D22   D(3,2,7,27)           147.9733         -DE/DX =    0.0                 !
 ! D23   D(8,2,7,9)            149.5277         -DE/DX =    0.0                 !
 ! D24   D(8,2,7,10)            32.5873         -DE/DX =    0.0                 !
 ! D25   D(8,2,7,27)           -91.1386         -DE/DX =    0.0                 !
 ! D26   D(2,7,27,13)          -17.4975         -DE/DX =    0.0                 !
 ! D27   D(2,7,27,28)          140.9818         -DE/DX =    0.0                 !
 ! D28   D(9,7,27,13)          103.7119         -DE/DX =    0.0                 !
 ! D29   D(9,7,27,28)          -97.8088         -DE/DX =    0.0                 !
 ! D30   D(10,7,27,13)        -141.3793         -DE/DX =    0.0                 !
 ! D31   D(10,7,27,28)          17.1            -DE/DX =    0.0                 !
 ! D32   D(1,13,27,7)            9.9165         -DE/DX =    0.0                 !
 ! D33   D(1,13,27,22)        -175.1307         -DE/DX =    0.0                 !
 ! D34   D(1,13,27,28)         -70.9543         -DE/DX =    0.0                 !
 ! D35   D(14,15,23,20)        -65.2625         -DE/DX =    0.0                 !
 ! D36   D(14,15,23,22)        171.0853         -DE/DX =    0.0                 !
 ! D37   D(14,15,23,26)         52.1815         -DE/DX =    0.0                 !
 ! D38   D(18,15,23,20)        176.9026         -DE/DX =    0.0                 !
 ! D39   D(18,15,23,22)         53.2505         -DE/DX =    0.0                 !
 ! D40   D(18,15,23,26)        -65.6533         -DE/DX =    0.0                 !
 ! D41   D(19,15,23,20)         56.9379         -DE/DX =    0.0                 !
 ! D42   D(19,15,23,22)        -66.7143         -DE/DX =    0.0                 !
 ! D43   D(19,15,23,26)        174.3819         -DE/DX =    0.0                 !
 ! D44   D(16,20,23,15)       -142.8817         -DE/DX =    0.0                 !
 ! D45   D(16,20,23,22)        -16.7012         -DE/DX =    0.0                 !
 ! D46   D(16,20,23,26)         97.132          -DE/DX =    0.0                 !
 ! D47   D(25,20,23,15)         39.4201         -DE/DX =    0.0                 !
 ! D48   D(25,20,23,22)        165.6006         -DE/DX =    0.0                 !
 ! D49   D(25,20,23,26)        -80.5662         -DE/DX =    0.0                 !
 ! D50   D(16,20,25,24)        179.0485         -DE/DX =    0.0                 !
 ! D51   D(23,20,25,24)         -3.1888         -DE/DX =    0.0                 !
 ! D52   D(17,22,23,15)        -76.9449         -DE/DX =    0.0                 !
 ! D53   D(17,22,23,20)        155.9365         -DE/DX =    0.0                 !
 ! D54   D(17,22,23,26)         43.418          -DE/DX =    0.0                 !
 ! D55   D(21,22,23,15)         39.5153         -DE/DX =    0.0                 !
 ! D56   D(21,22,23,20)        -87.6032         -DE/DX =    0.0                 !
 ! D57   D(21,22,23,26)        159.8783         -DE/DX =    0.0                 !
 ! D58   D(27,22,23,15)        159.9003         -DE/DX =    0.0                 !
 ! D59   D(27,22,23,20)         32.7817         -DE/DX =    0.0                 !
 ! D60   D(27,22,23,26)        -79.7368         -DE/DX =    0.0                 !
 ! D61   D(17,22,27,13)        114.8828         -DE/DX =    0.0                 !
 ! D62   D(17,22,27,28)        -44.0398         -DE/DX =    0.0                 !
 ! D63   D(21,22,27,13)         -0.9038         -DE/DX =    0.0                 !
 ! D64   D(21,22,27,28)       -159.8264         -DE/DX =    0.0                 !
 ! D65   D(23,22,27,13)       -122.6291         -DE/DX =    0.0                 !
 ! D66   D(23,22,27,28)         78.4483         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   14       0.377 Angstoms.
 Leave Link  103 at Tue Jul 27 01:18:04 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.243775   -0.743560   -0.986428
      2          6           0       -2.952284    0.298896   -0.142144
      3          6           0       -4.044975   -0.261785    0.758691
      4          1           0       -4.472074    0.547954    1.339420
      5          1           0       -3.650293   -1.010038    1.439399
      6          1           0       -4.856737   -0.700799    0.186755
      7          7           0       -1.916096    1.035091    0.596970
      8          1           0       -3.394503    0.986634   -0.860914
      9          1           0       -1.831658    0.669185    1.537001
     10          1           0       -2.175872    2.005562    0.695593
     11          8           0       -2.928064   -1.689234   -1.564269
     12          1           0       -3.866643   -1.666554   -1.364747
     13          8           0       -1.039820   -0.694384   -1.171389
     14          1           0        4.716308   -0.791020   -0.109809
     15          6           0        3.857452   -0.739113   -0.772356
     16          8           0        0.923581   -0.390192    1.303821
     17          1           0        1.946694    1.075685   -1.795150
     18          1           0        4.201776   -0.279424   -1.692202
     19          1           0        3.522437   -1.748429   -0.992511
     20          6           0        2.109644   -0.475325    1.076441
     21          1           0        1.475928   -0.471092   -1.699393
     22          7           0        1.651737    0.359116   -1.147347
     23          6           0        2.733065    0.104543   -0.184056
     24          1           0        3.813043   -1.081021    1.691537
     25          8           0        2.893720   -1.044989    1.961407
     26          1           0        3.125673    1.074154    0.116230
     27         29           0       -0.086300    0.886032   -0.259188
     28         17           0        0.537217    3.045709    0.133139
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517075   0.000000
     3  C    2.553796   1.523102   0.000000
     4  H    3.470288   2.137013   1.084129   0.000000
     5  H    2.816725   2.168364   1.085827   1.764273   0.000000
     6  H    2.864569   2.175892   1.085726   1.742408   1.766423
     7  N    2.403773   1.470360   2.498033   2.705838   2.810636
     8  H    2.081706   1.088656   2.145876   2.488990   3.056725
     9  H    2.921195   2.052424   2.524133   2.650572   2.477247
    10  H    3.223582   2.053614   2.939114   2.794939   3.438170
    11  O    1.302480   2.444523   2.946396   3.977485   3.163059
    12  H    1.904926   2.488736   2.552287   3.547268   2.888088
    13  O    1.219072   2.388194   3.597681   4.430343   3.705458
    14  H    7.015230   7.745725   8.820117   9.397844   8.511640
    15  C    6.104983   6.917162   8.063517   8.688910   7.831443
    16  O    3.924571   4.193804   5.000021   5.476722   4.617674
    17  H    4.639365   5.228366   6.649138   7.162724   6.792555
    18  H    6.500666   7.342868   8.603261   9.225560   8.485028
    19  H    5.853119   6.843733   7.908385   8.638489   7.609695
    20  C    4.824897   5.263790   6.166515   6.665979   5.796079
    21  H    3.797202   4.756781   6.047012   6.756594   6.034949
    22  N    4.051765   4.712862   6.039125   6.612165   6.056183
    23  C    5.111948   5.688824   6.853086   7.377779   6.680206
    24  H    6.631019   7.143963   7.955489   8.451078   7.467931
    25  O    5.930804   6.356627   7.085579   7.561697   6.564892
    26  H    5.775024   6.132646   7.322273   7.713550   7.211681
    27  Cu   2.799847   2.927847   4.245547   4.680263   4.379763
    28  Cl   4.831760   4.449425   5.685712   5.725985   5.974164
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439325   0.000000
     8  H    2.466408   2.076887   0.000000
     9  H    3.584846   1.012262   2.879801   0.000000
    10  H    3.843221   1.009467   2.223959   1.616277   0.000000
    11  O    2.786192   3.621738   2.805806   4.047484   4.395941
    12  H    2.078492   3.866763   2.741563   4.244641   4.537416
    13  O    4.051352   2.624126   2.909768   3.133959   3.473607
    14  H    9.578062   6.915418   8.337234   6.907969   7.481422
    15  C    8.766895   6.193280   7.454992   6.299397   6.788896
    16  O    5.895455   3.254972   5.022707   2.961080   3.964365
    17  H    7.305512   4.543681   5.423017   5.054148   4.905509
    18  H    9.260923   6.663079   7.745799   6.908685   7.183113
    19  H    8.526356   6.312851   7.439217   6.396063   7.029429
    20  C    7.026581   4.326412   6.015506   4.129877   4.966437
    21  H    6.611577   4.364367   5.152583   4.765984   5.020500
    22  N    6.727813   4.028525   5.093168   4.408617   4.556073
    23  C    7.641411   4.805270   6.227625   4.910962   5.337163
    24  H    8.807611   6.204760   7.920791   5.911832   6.810727
    25  O    7.958481   5.415049   7.185731   5.044572   6.050529
    26  H    8.177671   5.064788   6.593570   5.172786   5.413830
    27  Cu   5.047174   2.025680   3.363986   2.513880   2.555634
    28  Cl   6.567643   3.205694   4.548226   3.637343   2.959580
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959819   0.000000
    13  O    2.170150   2.995569   0.000000
    14  H    7.833177   8.718283   5.853998   0.000000
    15  C    6.897325   7.802097   4.913705   1.085954   0.000000
    16  O    4.974799   5.629974   3.173979   4.067405   3.611074
    17  H    5.609042   6.442050   3.527249   3.741085   2.826764
    18  H    7.269013   8.193335   5.283726   1.740816   1.084431
    19  H    6.476062   7.398903   4.685851   1.766670   1.086012
    20  C    5.815964   6.564635   3.875545   2.881241   2.557825
    21  H    4.571354   5.484904   2.580239   3.623423   2.569609
    22  N    5.034297   5.882441   2.890487   3.433787   2.492370
    23  C    6.096803   6.934476   3.980925   2.177337   1.523844
    24  H    7.510840   8.286211   5.647664   2.035887   2.487899
    25  O    6.836564   7.559904   5.040839   2.770607   2.914756
    26  H    6.863536   7.654884   4.704999   2.461724   2.147796
    27  Cu   4.051031   4.693500   2.058889   5.089190   4.296233
    28  Cl   6.108114   6.621410   4.263465   5.678407   5.115541
                   16         17         18         19         20
    16  O    0.000000
    17  H    3.577594   0.000000
    18  H    4.442408   2.632928   0.000000
    19  H    3.724514   3.332089   1.763249   0.000000
    20  C    1.210659   3.267754   3.475742   2.810221   0.000000
    21  H    3.054656   1.619664   2.732588   2.513856   2.847256
    22  N    2.664563   1.010009   2.684642   2.822276   2.418926
    23  C    2.394321   2.038901   2.139871   2.170303   1.521103
    24  H    2.996090   4.504622   3.499052   2.781006   1.909654
    25  O    2.177756   4.416541   3.955497   3.100926   1.312424
    26  H    2.898947   2.245744   2.502119   3.058383   2.086914
    27  Cu   2.256459   2.555036   4.668984   4.527818   2.908500
    28  Cl   3.650369   3.096113   5.274217   5.758679   3.969890
                   21         22         23         24         25
    21  H    0.000000
    22  N    1.012379   0.000000
    23  C    2.051340   1.470376   0.000000
    24  H    4.163235   3.847662   2.467745   0.000000
    25  O    3.967486   3.630204   2.439312   0.958793   0.000000
    26  H    2.899299   2.068911   1.088329   2.756602   2.819441
    27  Cu   2.521216   2.021692   2.926634   4.783253   4.188127
    28  Cl   4.075198   3.177983   3.684130   5.494501   5.062556
                   26         27         28
    26  H    0.000000
    27  Cu   3.239306   0.000000
    28  Cl   3.253831   2.281863   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.34D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.347786   -1.061383   -0.585571
      2          6           0       -2.938677    0.115293    0.167952
      3          6           0       -3.964184   -0.269792    1.226200
      4          1           0       -4.307349    0.628493    1.726858
      5          1           0       -3.536216   -0.940316    1.965295
      6          1           0       -4.839853   -0.740811    0.790144
      7          7           0       -1.813790    0.891809    0.709809
      8          1           0       -3.419587    0.723169   -0.596498
      9          1           0       -1.657269    0.648663    1.679889
     10          1           0       -2.028576    1.878098    0.698577
     11          8           0       -3.115283   -2.040957   -0.970067
     12          1           0       -4.030377   -1.947640   -0.695938
     13          8           0       -1.164688   -1.094279   -0.877692
     14          1           0        4.657018   -1.325020   -0.308674
     15          6           0        3.743815   -1.319547   -0.896318
     16          8           0        1.025568   -0.562168    1.356984
     17          1           0        1.814103    0.434481   -1.987277
     18          1           0        4.019196   -1.001312   -1.895759
     19          1           0        3.354207   -2.331898   -0.948987
     20          6           0        2.182186   -0.732768    1.042618
     21          1           0        1.298908   -1.062207   -1.644045
     22          7           0        1.553879   -0.176131   -1.225992
     23          6           0        2.708611   -0.353470   -0.333159
     24          1           0        3.911722   -1.333066    1.585872
     25          8           0        3.022674   -1.218225    1.926002
     26          1           0        3.161411    0.627323   -0.200957
     27         29           0       -0.076072    0.544833   -0.271680
     28         17           0        0.657539    2.705127   -0.228743
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7353953      0.3369184      0.2898527
 Leave Link  202 at Tue Jul 27 01:18:04 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41843-102.75036 -39.82012 -34.88789 -34.87454
 Alpha  occ. eigenvalues --  -34.84894 -19.80283 -19.79094 -19.75926 -19.74016
 Alpha  occ. eigenvalues --  -14.88120 -14.87778 -10.79749 -10.78356 -10.68854
 Alpha  occ. eigenvalues --  -10.68224 -10.61663 -10.61367  -9.82823  -7.47898
 Alpha  occ. eigenvalues --   -7.47576  -7.47562  -4.80185  -3.25896  -3.23281
 Alpha  occ. eigenvalues --   -3.18097  -1.32007  -1.30446  -1.22820  -1.21201
 Alpha  occ. eigenvalues --   -1.09108  -1.08717  -0.91029  -0.90376  -0.86889
 Alpha  occ. eigenvalues --   -0.80755  -0.79908  -0.77027  -0.75534  -0.67418
 Alpha  occ. eigenvalues --   -0.66798  -0.64907  -0.63166  -0.62307  -0.61082
 Alpha  occ. eigenvalues --   -0.60511  -0.58801  -0.58291  -0.57681  -0.56388
 Alpha  occ. eigenvalues --   -0.55571  -0.54346  -0.53751  -0.53253  -0.52328
 Alpha  occ. eigenvalues --   -0.51931  -0.50925  -0.50354  -0.49125  -0.48293
 Alpha  occ. eigenvalues --   -0.46391  -0.45924  -0.44644  -0.43768  -0.42685
 Alpha  occ. eigenvalues --   -0.42530  -0.41334  -0.39541  -0.34635  -0.34532
 Alpha  occ. eigenvalues --   -0.34371
 Alpha virt. eigenvalues --   -0.00906   0.00040   0.01246   0.02168   0.02243
 Alpha virt. eigenvalues --    0.02502   0.03437   0.03901   0.04057   0.05047
 Alpha virt. eigenvalues --    0.05464   0.05887   0.06274   0.06475   0.06610
 Alpha virt. eigenvalues --    0.07083   0.07910   0.08774   0.09374   0.09886
 Alpha virt. eigenvalues --    0.10290   0.10495   0.11166   0.11337   0.11471
 Alpha virt. eigenvalues --    0.12533   0.12752   0.13490   0.14210   0.14273
 Alpha virt. eigenvalues --    0.14731   0.15024   0.15196   0.15437   0.16030
 Alpha virt. eigenvalues --    0.16177   0.16677   0.16807   0.17360   0.17692
 Alpha virt. eigenvalues --    0.18041   0.18336   0.18603   0.18883   0.19517
 Alpha virt. eigenvalues --    0.19686   0.19825   0.20377   0.20989   0.21342
 Alpha virt. eigenvalues --    0.21859   0.22328   0.23788   0.23934   0.24204
 Alpha virt. eigenvalues --    0.24633   0.24940   0.25563   0.26126   0.26877
 Alpha virt. eigenvalues --    0.27289   0.27584   0.27856   0.28698   0.28968
 Alpha virt. eigenvalues --    0.29843   0.30364   0.30678   0.31178   0.31459
 Alpha virt. eigenvalues --    0.32454   0.33146   0.33498   0.34181   0.34305
 Alpha virt. eigenvalues --    0.34800   0.35421   0.36297   0.37370   0.37441
 Alpha virt. eigenvalues --    0.37934   0.38463   0.39204   0.39428   0.39618
 Alpha virt. eigenvalues --    0.40828   0.41542   0.42162   0.43003   0.43762
 Alpha virt. eigenvalues --    0.44430   0.45189   0.46160   0.46757   0.47583
 Alpha virt. eigenvalues --    0.48626   0.50231   0.51003   0.53056   0.54376
 Alpha virt. eigenvalues --    0.55419   0.57485   0.58068   0.58500   0.60793
 Alpha virt. eigenvalues --    0.62053   0.64984   0.72582   0.73455   0.74387
 Alpha virt. eigenvalues --    0.76687   0.77501   0.77822   0.78591   0.79814
 Alpha virt. eigenvalues --    0.80547   0.81880   0.82586   0.82986   0.83871
 Alpha virt. eigenvalues --    0.85478   0.86613   0.87091   0.88056   0.89493
 Alpha virt. eigenvalues --    0.92106   0.92502   0.96303   0.97871   0.99571
 Alpha virt. eigenvalues --    1.01861   1.02210   1.02835   1.03405   1.04315
 Alpha virt. eigenvalues --    1.05298   1.06853   1.08063   1.08657   1.09721
 Alpha virt. eigenvalues --    1.10561   1.11002   1.12758   1.13689   1.14844
 Alpha virt. eigenvalues --    1.15691   1.16342   1.17780   1.18250   1.19892
 Alpha virt. eigenvalues --    1.21448   1.22758   1.23646   1.24460   1.24642
 Alpha virt. eigenvalues --    1.26836   1.28068   1.29793   1.31461   1.32386
 Alpha virt. eigenvalues --    1.33551   1.34195   1.35957   1.37440   1.38948
 Alpha virt. eigenvalues --    1.40915   1.41413   1.42717   1.45165   1.45369
 Alpha virt. eigenvalues --    1.46111   1.48256   1.49693   1.51545   1.52564
 Alpha virt. eigenvalues --    1.55818   1.58705   1.59565   1.61126   1.64124
 Alpha virt. eigenvalues --    1.66495   1.68737   1.69521   1.70015   1.71507
 Alpha virt. eigenvalues --    1.74249   1.75130   1.80251   1.82907   1.83158
 Alpha virt. eigenvalues --    1.86590   1.88193   1.88484   1.90471   1.91185
 Alpha virt. eigenvalues --    1.93025   1.94085   1.96809   1.98390   1.99297
 Alpha virt. eigenvalues --    2.00238   2.02393   2.04106   2.05087   2.07064
 Alpha virt. eigenvalues --    2.08902   2.10865   2.13409   2.13680   2.14411
 Alpha virt. eigenvalues --    2.15927   2.16451   2.17186   2.17356   2.18609
 Alpha virt. eigenvalues --    2.22836   2.24656   2.25508   2.26996   2.27381
 Alpha virt. eigenvalues --    2.30342   2.33613   2.37124   2.38770   2.38845
 Alpha virt. eigenvalues --    2.40111   2.40489   2.42494   2.43710   2.44386
 Alpha virt. eigenvalues --    2.45807   2.47436   2.47771   2.49160   2.49820
 Alpha virt. eigenvalues --    2.51882   2.52733   2.53694   2.55812   2.56973
 Alpha virt. eigenvalues --    2.58150   2.59337   2.60129   2.62072   2.64363
 Alpha virt. eigenvalues --    2.65578   2.67467   2.68818   2.69271   2.70222
 Alpha virt. eigenvalues --    2.72273   2.74592   2.76379   2.76940   2.79271
 Alpha virt. eigenvalues --    2.81298   2.82232   2.82889   2.85720   2.86051
 Alpha virt. eigenvalues --    2.88150   2.89339   2.91072   2.95633   2.97237
 Alpha virt. eigenvalues --    2.97975   2.99223   3.01540   3.01787   3.02323
 Alpha virt. eigenvalues --    3.03238   3.04906   3.05765   3.11497   3.12288
 Alpha virt. eigenvalues --    3.16694   3.17723   3.21065   3.23218   3.36299
 Alpha virt. eigenvalues --    3.37010   3.40222   3.40333   3.48597   3.50503
 Alpha virt. eigenvalues --    3.53976   3.54298   3.60184   3.60481   3.64213
 Alpha virt. eigenvalues --    3.64783   3.67092   3.68076   3.69423   3.71021
 Alpha virt. eigenvalues --    4.01997   4.12111   4.19410   4.47087   4.48924
 Alpha virt. eigenvalues --    4.51000   4.61369   4.64084   4.64746   4.64966
 Alpha virt. eigenvalues --    4.69018   4.72912   4.88413   4.90731   4.95363
 Alpha virt. eigenvalues --    5.01027  40.63016
  Beta  occ. eigenvalues -- -325.41802-102.74963 -39.79159 -34.84919 -34.84527
  Beta  occ. eigenvalues --  -34.84048 -19.80281 -19.79095 -19.75762 -19.74007
  Beta  occ. eigenvalues --  -14.87913 -14.87565 -10.79752 -10.78354 -10.68857
  Beta  occ. eigenvalues --  -10.68231 -10.61658 -10.61360  -9.82750  -7.47653
  Beta  occ. eigenvalues --   -7.47533  -7.47520  -4.73722  -3.15878  -3.15065
  Beta  occ. eigenvalues --   -3.14470  -1.31911  -1.30441  -1.22589  -1.21187
  Beta  occ. eigenvalues --   -1.08751  -1.08368  -0.90914  -0.90265  -0.86300
  Beta  occ. eigenvalues --   -0.80689  -0.79888  -0.76848  -0.75510  -0.67255
  Beta  occ. eigenvalues --   -0.66657  -0.62980  -0.62585  -0.61913  -0.60371
  Beta  occ. eigenvalues --   -0.58596  -0.57815  -0.57556  -0.56132  -0.54356
  Beta  occ. eigenvalues --   -0.53714  -0.52261  -0.51284  -0.51085  -0.50759
  Beta  occ. eigenvalues --   -0.50515  -0.49933  -0.49308  -0.47798  -0.46347
  Beta  occ. eigenvalues --   -0.45846  -0.44383  -0.44113  -0.43188  -0.42033
  Beta  occ. eigenvalues --   -0.41535  -0.39613  -0.37472  -0.34285  -0.34122
  Beta virt. eigenvalues --   -0.03715  -0.00869   0.00054   0.01276   0.02188
  Beta virt. eigenvalues --    0.02260   0.02509   0.03446   0.03943   0.04067
  Beta virt. eigenvalues --    0.05089   0.05474   0.05901   0.06287   0.06500
  Beta virt. eigenvalues --    0.06636   0.07103   0.07920   0.08802   0.09433
  Beta virt. eigenvalues --    0.09983   0.10296   0.10502   0.11184   0.11360
  Beta virt. eigenvalues --    0.11481   0.12546   0.12782   0.13510   0.14218
  Beta virt. eigenvalues --    0.14284   0.14762   0.15039   0.15213   0.15455
  Beta virt. eigenvalues --    0.16054   0.16400   0.16695   0.16883   0.17373
  Beta virt. eigenvalues --    0.17703   0.18070   0.18361   0.18631   0.18906
  Beta virt. eigenvalues --    0.19563   0.19754   0.19839   0.20444   0.21002
  Beta virt. eigenvalues --    0.21380   0.21918   0.22384   0.23865   0.23993
  Beta virt. eigenvalues --    0.24265   0.24735   0.25016   0.25620   0.26178
  Beta virt. eigenvalues --    0.26940   0.27325   0.27620   0.27904   0.28729
  Beta virt. eigenvalues --    0.29064   0.29900   0.30401   0.30794   0.31223
  Beta virt. eigenvalues --    0.31498   0.32504   0.33180   0.33520   0.34214
  Beta virt. eigenvalues --    0.34321   0.34856   0.35461   0.36329   0.37442
  Beta virt. eigenvalues --    0.37494   0.38033   0.38521   0.39248   0.39557
  Beta virt. eigenvalues --    0.39723   0.40934   0.41628   0.42190   0.43100
  Beta virt. eigenvalues --    0.43829   0.44489   0.45216   0.46231   0.46839
  Beta virt. eigenvalues --    0.47708   0.48643   0.50306   0.51084   0.53178
  Beta virt. eigenvalues --    0.54444   0.55550   0.57620   0.58166   0.58688
  Beta virt. eigenvalues --    0.61040   0.62222   0.65425   0.72680   0.73495
  Beta virt. eigenvalues --    0.74651   0.76788   0.77584   0.77920   0.78646
  Beta virt. eigenvalues --    0.79887   0.80613   0.81918   0.82617   0.83103
  Beta virt. eigenvalues --    0.84018   0.85521   0.86761   0.87258   0.88132
  Beta virt. eigenvalues --    0.89731   0.92212   0.92568   0.96378   0.98048
  Beta virt. eigenvalues --    0.99676   1.02120   1.02583   1.02934   1.03574
  Beta virt. eigenvalues --    1.04560   1.05509   1.07014   1.08120   1.08721
  Beta virt. eigenvalues --    1.09861   1.10622   1.11113   1.13037   1.13788
  Beta virt. eigenvalues --    1.15063   1.15825   1.16369   1.17847   1.18479
  Beta virt. eigenvalues --    1.19996   1.21497   1.22808   1.23706   1.24554
  Beta virt. eigenvalues --    1.24747   1.26939   1.28163   1.29928   1.31501
  Beta virt. eigenvalues --    1.32434   1.33572   1.34285   1.36078   1.37555
  Beta virt. eigenvalues --    1.39068   1.41014   1.41770   1.42769   1.45272
  Beta virt. eigenvalues --    1.45423   1.46169   1.48430   1.49821   1.51618
  Beta virt. eigenvalues --    1.52634   1.55891   1.58844   1.59679   1.61183
  Beta virt. eigenvalues --    1.64226   1.66634   1.68868   1.69577   1.70091
  Beta virt. eigenvalues --    1.71569   1.74541   1.75247   1.80572   1.83115
  Beta virt. eigenvalues --    1.83284   1.86643   1.88294   1.88551   1.90588
  Beta virt. eigenvalues --    1.91450   1.93102   1.94204   1.96900   1.98496
  Beta virt. eigenvalues --    1.99363   2.00317   2.02533   2.04339   2.05155
  Beta virt. eigenvalues --    2.07423   2.09031   2.10998   2.13482   2.13782
  Beta virt. eigenvalues --    2.14477   2.16130   2.16557   2.17307   2.17498
  Beta virt. eigenvalues --    2.18862   2.23116   2.24716   2.25631   2.27064
  Beta virt. eigenvalues --    2.27400   2.31008   2.33800   2.37475   2.38891
  Beta virt. eigenvalues --    2.39060   2.40228   2.40642   2.43121   2.43941
  Beta virt. eigenvalues --    2.44833   2.46029   2.47727   2.47899   2.49388
  Beta virt. eigenvalues --    2.50117   2.51963   2.53236   2.53756   2.56033
  Beta virt. eigenvalues --    2.57236   2.58769   2.59667   2.60549   2.62515
  Beta virt. eigenvalues --    2.64962   2.65891   2.67950   2.69194   2.69813
  Beta virt. eigenvalues --    2.70945   2.72637   2.74879   2.76570   2.77057
  Beta virt. eigenvalues --    2.79521   2.81924   2.82456   2.83098   2.85859
  Beta virt. eigenvalues --    2.86178   2.88247   2.89805   2.92303   2.96305
  Beta virt. eigenvalues --    2.97800   2.98318   2.99500   3.01807   3.02141
  Beta virt. eigenvalues --    3.02804   3.03909   3.05500   3.06801   3.11751
  Beta virt. eigenvalues --    3.12559   3.16792   3.17910   3.21126   3.23272
  Beta virt. eigenvalues --    3.36367   3.37103   3.40237   3.40340   3.48702
  Beta virt. eigenvalues --    3.50591   3.54004   3.54366   3.60202   3.60505
  Beta virt. eigenvalues --    3.64233   3.64818   3.67119   3.68131   3.69484
  Beta virt. eigenvalues --    3.71092   4.02632   4.13694   4.21090   4.47149
  Beta virt. eigenvalues --    4.48974   4.51077   4.61522   4.64152   4.64834
  Beta virt. eigenvalues --    4.65012   4.69056   4.73020   4.88515   4.90760
  Beta virt. eigenvalues --    4.95446   5.01114  40.64943
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.727931  -0.617050  -0.039954  -0.026321   0.004692   0.042145
     2  C   -0.617050   6.509696   0.069922  -0.054210  -0.035344  -0.075308
     3  C   -0.039954   0.069922   5.470661   0.454688   0.360183   0.403779
     4  H   -0.026321  -0.054210   0.454688   0.503083  -0.031915  -0.028128
     5  H    0.004692  -0.035344   0.360183  -0.031915   0.512946  -0.034049
     6  H    0.042145  -0.075308   0.403779  -0.028128  -0.034049   0.560413
     7  N    0.169956  -0.110527  -0.062942  -0.015546   0.003132   0.015488
     8  H   -0.026779   0.367892  -0.036008  -0.004438   0.005928  -0.013021
     9  H    0.045420  -0.100198   0.017605  -0.002747   0.001005  -0.000611
    10  H    0.012534  -0.054757  -0.020290  -0.003955   0.005920  -0.000938
    11  O    0.329463  -0.050521  -0.018005   0.000496  -0.002534   0.000802
    12  H   -0.048944   0.024965   0.009598   0.004882  -0.003582  -0.000104
    13  O    0.352909  -0.138277   0.005182  -0.000836   0.000465  -0.000720
    14  H   -0.000097   0.000012  -0.000081   0.000001   0.000006   0.000001
    15  C   -0.000114   0.002507  -0.001487   0.000012   0.000185  -0.000004
    16  O   -0.002385   0.012637  -0.001459   0.000469   0.000084  -0.000362
    17  H   -0.003357   0.004080  -0.001388   0.000067   0.000085  -0.000127
    18  H    0.000286  -0.000186   0.000069  -0.000007  -0.000003   0.000005
    19  H   -0.001608   0.000122   0.000065  -0.000004   0.000017  -0.000001
    20  C    0.028350  -0.023589  -0.005926  -0.000109  -0.000728   0.000172
    21  H    0.015625  -0.010265   0.000688   0.000133  -0.000131  -0.000052
    22  N    0.069394  -0.029546  -0.017491   0.000274   0.000536  -0.000872
    23  C    0.015139   0.005811   0.003138  -0.000155   0.000169  -0.000028
    24  H    0.001398  -0.000557   0.000067   0.000003  -0.000026  -0.000006
    25  O    0.002239   0.000038   0.000098   0.000041  -0.000062  -0.000014
    26  H    0.001869  -0.001111   0.000352  -0.000018  -0.000026  -0.000005
    27  Cu  -0.658949   0.345453  -0.090936   0.003612   0.012970  -0.007462
    28  Cl  -0.020016  -0.009263   0.006477  -0.000297  -0.000450   0.000937
               7          8          9         10         11         12
     1  C    0.169956  -0.026779   0.045420   0.012534   0.329463  -0.048944
     2  C   -0.110527   0.367892  -0.100198  -0.054757  -0.050521   0.024965
     3  C   -0.062942  -0.036008   0.017605  -0.020290  -0.018005   0.009598
     4  H   -0.015546  -0.004438  -0.002747  -0.003955   0.000496   0.004882
     5  H    0.003132   0.005928   0.001005   0.005920  -0.002534  -0.003582
     6  H    0.015488  -0.013021  -0.000611  -0.000938   0.000802  -0.000104
     7  N    7.176191  -0.039283   0.370431   0.340504   0.003709   0.002592
     8  H   -0.039283   0.484421   0.007141  -0.002965   0.000367  -0.002207
     9  H    0.370431   0.007141   0.335204  -0.018557   0.000206   0.000895
    10  H    0.340504  -0.002965  -0.018557   0.322360  -0.000420  -0.000719
    11  O    0.003709   0.000367   0.000206  -0.000420   7.988011   0.212934
    12  H    0.002592  -0.002207   0.000895  -0.000719   0.212934   0.361767
    13  O    0.015862   0.000740   0.006660   0.000999  -0.052251   0.007015
    14  H   -0.000989   0.000001  -0.000156  -0.000039  -0.000037  -0.000017
    15  C   -0.009873   0.000230  -0.001218  -0.000465  -0.000218  -0.000060
    16  O   -0.000848   0.001209   0.000254  -0.000067   0.000406   0.000233
    17  H   -0.004647   0.000760  -0.000340  -0.000184  -0.000136  -0.000024
    18  H    0.000970  -0.000037   0.000172   0.000003   0.000056   0.000005
    19  H   -0.000018   0.000010  -0.000039   0.000075  -0.000008  -0.000037
    20  C    0.055544  -0.000694   0.007334   0.000194   0.000152   0.000803
    21  H    0.004784   0.000077   0.000857   0.000117  -0.001525   0.000810
    22  N    0.033493   0.003413   0.002275   0.001877  -0.001249   0.000968
    23  C   -0.018456  -0.000013  -0.000869   0.001369   0.001483   0.000301
    24  H    0.001506  -0.000006   0.000400   0.000005   0.000042   0.000039
    25  O    0.000534   0.000023  -0.000783  -0.000136   0.000020   0.000043
    26  H    0.003478  -0.000008   0.001000   0.000377   0.000116   0.000056
    27  Cu  -0.361855   0.016940  -0.073537   0.002897  -0.029497  -0.013297
    28  Cl   0.029882  -0.006944  -0.009377   0.007624  -0.000486  -0.000527
              13         14         15         16         17         18
     1  C    0.352909  -0.000097  -0.000114  -0.002385  -0.003357   0.000286
     2  C   -0.138277   0.000012   0.002507   0.012637   0.004080  -0.000186
     3  C    0.005182  -0.000081  -0.001487  -0.001459  -0.001388   0.000069
     4  H   -0.000836   0.000001   0.000012   0.000469   0.000067  -0.000007
     5  H    0.000465   0.000006   0.000185   0.000084   0.000085  -0.000003
     6  H   -0.000720   0.000001  -0.000004  -0.000362  -0.000127   0.000005
     7  N    0.015862  -0.000989  -0.009873  -0.000848  -0.004647   0.000970
     8  H    0.000740   0.000001   0.000230   0.001209   0.000760  -0.000037
     9  H    0.006660  -0.000156  -0.001218   0.000254  -0.000340   0.000172
    10  H    0.000999  -0.000039  -0.000465  -0.000067  -0.000184   0.000003
    11  O   -0.052251  -0.000037  -0.000218   0.000406  -0.000136   0.000056
    12  H    0.007015  -0.000017  -0.000060   0.000233  -0.000024   0.000005
    13  O    8.023555  -0.000602  -0.003695  -0.018712  -0.003150   0.000826
    14  H   -0.000602   0.569045   0.399119  -0.001727   0.002164  -0.033188
    15  C   -0.003695   0.399119   5.554892  -0.002447  -0.005787   0.445635
    16  O   -0.018712  -0.001727  -0.002447   8.074675   0.003803  -0.000851
    17  H   -0.003150   0.002164  -0.005787   0.003803   0.333651  -0.005479
    18  H    0.000826  -0.033188   0.445635  -0.000851  -0.005479   0.510060
    19  H   -0.000076  -0.033608   0.377290   0.001452   0.005079  -0.031017
    20  C    0.000273   0.068424  -0.157842   0.444673   0.024921  -0.036282
    21  H    0.004077  -0.000863   0.022093   0.000075  -0.016863  -0.001546
    22  N    0.003578   0.025059  -0.144060   0.017538   0.366341  -0.027643
    23  C    0.023078  -0.100183   0.043342  -0.161419  -0.088735  -0.036991
    24  H    0.000526   0.000290   0.005071   0.010070  -0.000802   0.005674
    25  O    0.000717  -0.002007  -0.008491  -0.058947  -0.000802   0.000176
    26  H    0.002141  -0.018452   0.003236   0.002014  -0.007558   0.000710
    27  Cu   0.201699  -0.012515   0.015089   0.161864  -0.006556   0.015251
    28  Cl   0.001190   0.001334   0.006369  -0.029983   0.000634  -0.001290
              19         20         21         22         23         24
     1  C   -0.001608   0.028350   0.015625   0.069394   0.015139   0.001398
     2  C    0.000122  -0.023589  -0.010265  -0.029546   0.005811  -0.000557
     3  C    0.000065  -0.005926   0.000688  -0.017491   0.003138   0.000067
     4  H   -0.000004  -0.000109   0.000133   0.000274  -0.000155   0.000003
     5  H    0.000017  -0.000728  -0.000131   0.000536   0.000169  -0.000026
     6  H   -0.000001   0.000172  -0.000052  -0.000872  -0.000028  -0.000006
     7  N   -0.000018   0.055544   0.004784   0.033493  -0.018456   0.001506
     8  H    0.000010  -0.000694   0.000077   0.003413  -0.000013  -0.000006
     9  H   -0.000039   0.007334   0.000857   0.002275  -0.000869   0.000400
    10  H    0.000075   0.000194   0.000117   0.001877   0.001369   0.000005
    11  O   -0.000008   0.000152  -0.001525  -0.001249   0.001483   0.000042
    12  H   -0.000037   0.000803   0.000810   0.000968   0.000301   0.000039
    13  O   -0.000076   0.000273   0.004077   0.003578   0.023078   0.000526
    14  H   -0.033608   0.068424  -0.000863   0.025059  -0.100183   0.000290
    15  C    0.377290  -0.157842   0.022093  -0.144060   0.043342   0.005071
    16  O    0.001452   0.444673   0.000075   0.017538  -0.161419   0.010070
    17  H    0.005079   0.024921  -0.016863   0.366341  -0.088735  -0.000802
    18  H   -0.031017  -0.036282  -0.001546  -0.027643  -0.036991   0.005674
    19  H    0.514891  -0.006979   0.001024   0.004233  -0.035851  -0.005433
    20  C   -0.006979   5.745129   0.030428   0.348642  -0.749678  -0.046120
    21  H    0.001024   0.030428   0.332810   0.355778  -0.097677   0.000512
    22  N    0.004233   0.348642   0.355778   7.357862  -0.291192   0.007497
    23  C   -0.035851  -0.749678  -0.097677  -0.291192   6.856802   0.023922
    24  H   -0.005433  -0.046120   0.000512   0.007497   0.023922   0.376560
    25  O   -0.000489   0.268676   0.000557  -0.003242  -0.042958   0.208564
    26  H    0.005894  -0.078614   0.007063  -0.051422   0.396901  -0.003754
    27  Cu   0.005934  -0.505637  -0.046340  -0.522022   0.311139  -0.012601
    28  Cl  -0.000089   0.023346   0.006112   0.012193  -0.084412  -0.000295
              25         26         27         28
     1  C    0.002239   0.001869  -0.658949  -0.020016
     2  C    0.000038  -0.001111   0.345453  -0.009263
     3  C    0.000098   0.000352  -0.090936   0.006477
     4  H    0.000041  -0.000018   0.003612  -0.000297
     5  H   -0.000062  -0.000026   0.012970  -0.000450
     6  H   -0.000014  -0.000005  -0.007462   0.000937
     7  N    0.000534   0.003478  -0.361855   0.029882
     8  H    0.000023  -0.000008   0.016940  -0.006944
     9  H   -0.000783   0.001000  -0.073537  -0.009377
    10  H   -0.000136   0.000377   0.002897   0.007624
    11  O    0.000020   0.000116  -0.029497  -0.000486
    12  H    0.000043   0.000056  -0.013297  -0.000527
    13  O    0.000717   0.002141   0.201699   0.001190
    14  H   -0.002007  -0.018452  -0.012515   0.001334
    15  C   -0.008491   0.003236   0.015089   0.006369
    16  O   -0.058947   0.002014   0.161864  -0.029983
    17  H   -0.000802  -0.007558  -0.006556   0.000634
    18  H    0.000176   0.000710   0.015251  -0.001290
    19  H   -0.000489   0.005894   0.005934  -0.000089
    20  C    0.268676  -0.078614  -0.505637   0.023346
    21  H    0.000557   0.007063  -0.046340   0.006112
    22  N   -0.003242  -0.051422  -0.522022   0.012193
    23  C   -0.042958   0.396901   0.311139  -0.084412
    24  H    0.208564  -0.003754  -0.012601  -0.000295
    25  O    8.051350   0.000932  -0.015979  -0.001276
    26  H    0.000932   0.493006   0.011285  -0.005685
    27  Cu  -0.015979   0.011285  30.061008   0.087761
    28  Cl  -0.001276  -0.005685   0.087761  17.474133
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.074225   0.074047  -0.008393   0.001967   0.002166  -0.006497
     2  C    0.074047  -0.071917   0.008778  -0.001687  -0.002556   0.005440
     3  C   -0.008393   0.008778  -0.001000   0.000657   0.000575  -0.000602
     4  H    0.001967  -0.001687   0.000657   0.000093  -0.000150   0.000298
     5  H    0.002166  -0.002556   0.000575  -0.000150  -0.000334   0.000468
     6  H   -0.006497   0.005440  -0.000602   0.000298   0.000468  -0.000075
     7  N   -0.027101   0.023384  -0.005363  -0.000027   0.000695  -0.000708
     8  H    0.005354  -0.005733   0.000867  -0.000321  -0.000201   0.000827
     9  H   -0.001274   0.001650  -0.000038   0.000060   0.000125  -0.000049
    10  H    0.000508  -0.000254  -0.000034  -0.000041  -0.000019   0.000057
    11  O    0.001454  -0.004477   0.001176  -0.000055  -0.000030   0.000535
    12  H    0.003429  -0.002058  -0.000129  -0.000074  -0.000104   0.000101
    13  O    0.010483  -0.012770   0.002447  -0.000151  -0.000112   0.000475
    14  H   -0.000109   0.000108  -0.000007   0.000001   0.000002  -0.000001
    15  C   -0.001749   0.001689  -0.000093   0.000009   0.000031  -0.000019
    16  O    0.002273  -0.002465   0.000394  -0.000033  -0.000067   0.000057
    17  H    0.000253  -0.000151   0.000056  -0.000006  -0.000001   0.000011
    18  H    0.000047  -0.000046   0.000002   0.000000  -0.000001   0.000001
    19  H    0.000275  -0.000223   0.000023  -0.000002  -0.000004   0.000004
    20  C   -0.010483   0.010089  -0.000912   0.000087   0.000205  -0.000176
    21  H   -0.002191   0.001795  -0.000133   0.000010   0.000029  -0.000032
    22  N   -0.006971   0.005583  -0.000497   0.000029   0.000057  -0.000091
    23  C    0.011126  -0.010548   0.000850  -0.000073  -0.000187   0.000161
    24  H   -0.000012  -0.000006  -0.000003   0.000000  -0.000001   0.000000
    25  O    0.000149  -0.000107   0.000006  -0.000001  -0.000005   0.000001
    26  H    0.000753  -0.000756   0.000062  -0.000007  -0.000011   0.000011
    27  Cu   0.021336  -0.018640   0.002638  -0.000387  -0.000516   0.000564
    28  Cl   0.000206  -0.000022   0.000507   0.000002   0.000005   0.000019
               7          8          9         10         11         12
     1  C   -0.027101   0.005354  -0.001274   0.000508   0.001454   0.003429
     2  C    0.023384  -0.005733   0.001650  -0.000254  -0.004477  -0.002058
     3  C   -0.005363   0.000867  -0.000038  -0.000034   0.001176  -0.000129
     4  H   -0.000027  -0.000321   0.000060  -0.000041  -0.000055  -0.000074
     5  H    0.000695  -0.000201   0.000125  -0.000019  -0.000030  -0.000104
     6  H   -0.000708   0.000827  -0.000049   0.000057   0.000535   0.000101
     7  N    0.133711   0.001553  -0.003967  -0.002464   0.000299   0.000273
     8  H    0.001553  -0.001054   0.000139   0.000100  -0.000060  -0.000338
     9  H   -0.003967   0.000139  -0.002800   0.000278  -0.000038  -0.000015
    10  H   -0.002464   0.000100   0.000278  -0.002557   0.000015  -0.000017
    11  O    0.000299  -0.000060  -0.000038   0.000015   0.003169  -0.001150
    12  H    0.000273  -0.000338  -0.000015  -0.000017  -0.001150   0.000836
    13  O   -0.018527  -0.000200  -0.000332   0.000186   0.000068  -0.000371
    14  H   -0.000037   0.000005   0.000008   0.000003   0.000002   0.000002
    15  C   -0.001394   0.000076  -0.000002   0.000020   0.000056   0.000018
    16  O   -0.002767  -0.000121   0.000427   0.000071   0.000023  -0.000029
    17  H   -0.000179  -0.000023   0.000013   0.000013  -0.000002  -0.000011
    18  H    0.000016  -0.000002  -0.000007  -0.000002  -0.000001   0.000000
    19  H    0.000090  -0.000010  -0.000006  -0.000001  -0.000008  -0.000005
    20  C   -0.003584   0.000391  -0.000769   0.000051   0.000057   0.000095
    21  H   -0.001328   0.000095   0.000027   0.000024   0.000153   0.000015
    22  N    0.008672   0.000100  -0.000498  -0.000216  -0.000234   0.000057
    23  C    0.005601  -0.000456   0.000356  -0.000106  -0.000214  -0.000111
    24  H    0.000012  -0.000001  -0.000013  -0.000003  -0.000001   0.000000
    25  O   -0.000021  -0.000003   0.000035   0.000001   0.000000   0.000000
    26  H    0.000198  -0.000035  -0.000022  -0.000012  -0.000005  -0.000008
    27  Cu  -0.022226  -0.001057   0.004364   0.001090  -0.001255   0.000320
    28  Cl  -0.011069   0.000071  -0.000319   0.000179   0.000048   0.000021
              13         14         15         16         17         18
     1  C    0.010483  -0.000109  -0.001749   0.002273   0.000253   0.000047
     2  C   -0.012770   0.000108   0.001689  -0.002465  -0.000151  -0.000046
     3  C    0.002447  -0.000007  -0.000093   0.000394   0.000056   0.000002
     4  H   -0.000151   0.000001   0.000009  -0.000033  -0.000006   0.000000
     5  H   -0.000112   0.000002   0.000031  -0.000067  -0.000001  -0.000001
     6  H    0.000475  -0.000001  -0.000019   0.000057   0.000011   0.000001
     7  N   -0.018527  -0.000037  -0.001394  -0.002767  -0.000179   0.000016
     8  H   -0.000200   0.000005   0.000076  -0.000121  -0.000023  -0.000002
     9  H   -0.000332   0.000008  -0.000002   0.000427   0.000013  -0.000007
    10  H    0.000186   0.000003   0.000020   0.000071   0.000013  -0.000002
    11  O    0.000068   0.000002   0.000056   0.000023  -0.000002  -0.000001
    12  H   -0.000371   0.000002   0.000018  -0.000029  -0.000011   0.000000
    13  O    0.071340   0.000053   0.001764   0.002754   0.000387  -0.000071
    14  H    0.000053   0.000188  -0.000747   0.000156   0.000015   0.000134
    15  C    0.001764  -0.000747  -0.003772   0.001075  -0.000298   0.000528
    16  O    0.002754   0.000156   0.001075   0.001708  -0.000147   0.000000
    17  H    0.000387   0.000015  -0.000298  -0.000147  -0.002932   0.000077
    18  H   -0.000071   0.000134   0.000528   0.000000   0.000077  -0.000079
    19  H   -0.000125   0.000361   0.000838  -0.000193  -0.000054  -0.000041
    20  C   -0.001283  -0.003881  -0.010184   0.005385   0.000170   0.000576
    21  H    0.002321  -0.000214  -0.001319   0.000563   0.000412   0.000102
    22  N   -0.019696  -0.000364  -0.005724  -0.005946  -0.003094  -0.000218
    23  C   -0.003565   0.003596   0.016074  -0.004610  -0.000256  -0.000415
    24  H   -0.000063   0.000055  -0.000153   0.000012   0.000006  -0.000026
    25  O    0.000090   0.000074   0.000306  -0.000080   0.000010   0.000005
    26  H   -0.000087   0.000833   0.002191  -0.000205   0.000312  -0.000273
    27  Cu  -0.012669   0.000454   0.002228  -0.000218   0.002375  -0.000327
    28  Cl   0.003264  -0.000070   0.000625   0.001699   0.000093   0.000005
              19         20         21         22         23         24
     1  C    0.000275  -0.010483  -0.002191  -0.006971   0.011126  -0.000012
     2  C   -0.000223   0.010089   0.001795   0.005583  -0.010548  -0.000006
     3  C    0.000023  -0.000912  -0.000133  -0.000497   0.000850  -0.000003
     4  H   -0.000002   0.000087   0.000010   0.000029  -0.000073   0.000000
     5  H   -0.000004   0.000205   0.000029   0.000057  -0.000187  -0.000001
     6  H    0.000004  -0.000176  -0.000032  -0.000091   0.000161   0.000000
     7  N    0.000090  -0.003584  -0.001328   0.008672   0.005601   0.000012
     8  H   -0.000010   0.000391   0.000095   0.000100  -0.000456  -0.000001
     9  H   -0.000006  -0.000769   0.000027  -0.000498   0.000356  -0.000013
    10  H   -0.000001   0.000051   0.000024  -0.000216  -0.000106  -0.000003
    11  O   -0.000008   0.000057   0.000153  -0.000234  -0.000214  -0.000001
    12  H   -0.000005   0.000095   0.000015   0.000057  -0.000111   0.000000
    13  O   -0.000125  -0.001283   0.002321  -0.019696  -0.003565  -0.000063
    14  H    0.000361  -0.003881  -0.000214  -0.000364   0.003596   0.000055
    15  C    0.000838  -0.010184  -0.001319  -0.005724   0.016074  -0.000153
    16  O   -0.000193   0.005385   0.000563  -0.005946  -0.004610   0.000012
    17  H   -0.000054   0.000170   0.000412  -0.003094  -0.000256   0.000006
    18  H   -0.000041   0.000576   0.000102  -0.000218  -0.000415  -0.000026
    19  H   -0.000354   0.001886   0.000294   0.000461  -0.002789  -0.000039
    20  C    0.001886  -0.048717  -0.003891  -0.011314   0.055251   0.000823
    21  H    0.000294  -0.003891  -0.002065  -0.005585   0.004609  -0.000010
    22  N    0.000461  -0.011314  -0.005585   0.150671   0.009731   0.000053
    23  C   -0.002789   0.055251   0.004609   0.009731  -0.065526  -0.000310
    24  H   -0.000039   0.000823  -0.000010   0.000053  -0.000310   0.000008
    25  O   -0.000024   0.000959   0.000018   0.000211  -0.000964  -0.000016
    26  H   -0.000211   0.004747   0.000583   0.001008  -0.007657  -0.000208
    27  Cu   0.000064   0.016616   0.002503  -0.019192  -0.016696  -0.000242
    28  Cl  -0.000012  -0.003937   0.000525  -0.015790   0.002412   0.000054
              25         26         27         28
     1  C    0.000149   0.000753   0.021336   0.000206
     2  C   -0.000107  -0.000756  -0.018640  -0.000022
     3  C    0.000006   0.000062   0.002638   0.000507
     4  H   -0.000001  -0.000007  -0.000387   0.000002
     5  H   -0.000005  -0.000011  -0.000516   0.000005
     6  H    0.000001   0.000011   0.000564   0.000019
     7  N   -0.000021   0.000198  -0.022226  -0.011069
     8  H   -0.000003  -0.000035  -0.001057   0.000071
     9  H    0.000035  -0.000022   0.004364  -0.000319
    10  H    0.000001  -0.000012   0.001090   0.000179
    11  O    0.000000  -0.000005  -0.001255   0.000048
    12  H    0.000000  -0.000008   0.000320   0.000021
    13  O    0.000090  -0.000087  -0.012669   0.003264
    14  H    0.000074   0.000833   0.000454  -0.000070
    15  C    0.000306   0.002191   0.002228   0.000625
    16  O   -0.000080  -0.000205  -0.000218   0.001699
    17  H    0.000010   0.000312   0.002375   0.000093
    18  H    0.000005  -0.000273  -0.000327   0.000005
    19  H   -0.000024  -0.000211   0.000064  -0.000012
    20  C    0.000959   0.004747   0.016616  -0.003937
    21  H    0.000018   0.000583   0.002503   0.000525
    22  N    0.000211   0.001008  -0.019192  -0.015790
    23  C   -0.000964  -0.007657  -0.016696   0.002412
    24  H   -0.000016  -0.000208  -0.000242   0.000054
    25  O   -0.000262   0.000066  -0.000567   0.000089
    26  H    0.000066  -0.000772   0.000116   0.000084
    27  Cu  -0.000567   0.000116   0.785797   0.007770
    28  Cl   0.000089   0.000084   0.007770   0.095418
 Mulliken charges and spin densities:
               1          2
     1  C    0.626226  -0.003178
     2  C   -0.032425  -0.001851
     3  C   -0.506602   0.001834
     4  H    0.200928   0.000198
     5  H    0.200529   0.000063
     6  H    0.138070   0.000778
     7  N   -0.603074   0.073742
     8  H    0.243251  -0.000038
     9  H    0.411571  -0.002668
    10  H    0.406637  -0.003129
    11  O   -0.381375  -0.000477
    12  H    0.441611   0.000744
    13  O   -0.433171   0.025612
    14  H    0.139106   0.000616
    15  C   -0.539307   0.002070
    16  O   -0.452248  -0.000286
    17  H    0.404350  -0.002953
    18  H    0.194622  -0.000018
    19  H    0.199170   0.000194
    20  C    0.565138  -0.001745
    21  H    0.391642  -0.002690
    22  N   -0.522212   0.081202
    23  C    0.026023  -0.004716
    24  H    0.427455  -0.000083
    25  O   -0.398823  -0.000031
    26  H    0.236227   0.000693
    27  Cu   0.104283   0.754242
    28  Cl  -0.487601   0.081876
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.626226  -0.003178
     2  C    0.210826  -0.001889
     3  C    0.032925   0.002872
     7  N    0.215134   0.067945
    11  O    0.060236   0.000266
    13  O   -0.433171   0.025612
    15  C   -0.006409   0.002863
    16  O   -0.452248  -0.000286
    20  C    0.565138  -0.001745
    22  N    0.273780   0.075559
    23  C    0.262250  -0.004023
    25  O    0.028631  -0.000114
    27  Cu   0.104283   0.754242
    28  Cl  -0.487601   0.081876
 APT charges:
               1
     1  C    1.610346
     2  C    0.274786
     3  C    0.008396
     4  H    0.030177
     5  H    0.015119
     6  H   -0.000433
     7  N   -0.680378
     8  H    0.037267
     9  H    0.249755
    10  H    0.265387
    11  O   -0.984400
    12  H    0.461036
    13  O   -1.218350
    14  H   -0.006625
    15  C    0.011638
    16  O   -1.167025
    17  H    0.256047
    18  H    0.026957
    19  H    0.010792
    20  C    1.558915
    21  H    0.244332
    22  N   -0.678422
    23  C    0.277565
    24  H    0.445428
    25  O   -0.974609
    26  H    0.039421
    27  Cu   1.795769
    28  Cl  -0.908891
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.610346
     2  C    0.312054
     3  C    0.053259
     7  N   -0.165235
    11  O   -0.523365
    13  O   -1.218350
    15  C    0.042762
    16  O   -1.167025
    20  C    1.558915
    22  N   -0.178043
    23  C    0.316986
    25  O   -0.529182
    27  Cu   1.795769
    28  Cl  -0.908891
 Electronic spatial extent (au):  <R**2>=           4035.3034
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -4.1255    Y=             -6.1712    Z=             -1.7910  Tot=              7.6362
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -13.1346   YY=           -110.1395   ZZ=            -91.0591
   XY=            -11.5544   XZ=             -9.9068   YZ=              3.2824
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             58.3098   YY=            -38.6951   ZZ=            -19.6147
   XY=            -11.5544   XZ=             -9.9068   YZ=              3.2824
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -45.2081  YYY=            -54.0690  ZZZ=            -24.5670  XYY=            -20.5230
  XXY=            -60.3576  XXZ=              5.9522  XZZ=             -3.7663  YZZ=              7.5821
  YYZ=              6.5099  XYZ=             -0.3316
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1983.6156 YYYY=          -1338.6313 ZZZZ=           -606.0126 XXXY=              1.8042
 XXXZ=             82.4536 YYYX=            -65.9393 YYYZ=             14.3478 ZZZX=            -44.9832
 ZZZY=             11.4110 XXYY=           -625.0168 XXZZ=           -580.2040 YYZZ=           -309.2992
 XXYZ=             -2.7749 YYXZ=             -5.2115 ZZXY=            -10.7124
 N-N= 1.564880669384D+03 E-N=-9.637028445632D+03  KE= 2.739179997422D+03
  Exact polarizability: 179.807   1.839 151.102  -6.204   2.563 136.647
 Approx polarizability: 152.083   1.958 133.623  -2.764   1.168 124.495
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00219      -2.46731      -0.88040      -0.82300
     2  C(13)             -0.00212      -2.38503      -0.85104      -0.79556
     3  C(13)              0.00140       1.57088       0.56053       0.52399
     4  H(1)               0.00018       0.79126       0.28234       0.26393
     5  H(1)              -0.00004      -0.15795      -0.05636      -0.05269
     6  H(1)               0.00048       2.15353       0.76843       0.71834
     7  N(14)              0.07031      22.71644       8.10579       7.57739
     8  H(1)              -0.00005      -0.20944      -0.07473      -0.06986
     9  H(1)              -0.00125      -5.57321      -1.98866      -1.85902
    10  H(1)              -0.00153      -6.82419      -2.43504      -2.27630
    11  O(17)              0.00411      -2.49259      -0.88942      -0.83144
    12  H(1)               0.00040       1.76848       0.63104       0.58990
    13  O(17)              0.05821     -35.28658     -12.59113     -11.77034
    14  H(1)               0.00041       1.82962       0.65286       0.61030
    15  C(13)              0.00220       2.47279       0.88235       0.82484
    16  O(17)              0.00218      -1.32127      -0.47146      -0.44073
    17  H(1)              -0.00149      -6.65439      -2.37445      -2.21967
    18  H(1)               0.00007       0.31408       0.11207       0.10477
    19  H(1)              -0.00003      -0.15595      -0.05565      -0.05202
    20  C(13)              0.00004       0.03941       0.01406       0.01315
    21  H(1)              -0.00101      -4.50652      -1.60804      -1.50321
    22  N(14)              0.07139      23.06491       8.23013       7.69363
    23  C(13)             -0.00221      -2.48831      -0.88789      -0.83001
    24  H(1)               0.00003       0.13289       0.04742       0.04433
    25  O(17)             -0.00014       0.08694       0.03102       0.02900
    26  H(1)               0.00006       0.28294       0.10096       0.09438
    27  Cu(63)             0.01312      15.55632       5.55088       5.18903
    28  Cl(35)             0.05200      22.80050       8.13579       7.60543
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.009924     -0.000387     -0.009537
     2   Atom        0.008904     -0.002450     -0.006454
     3   Atom        0.003597     -0.001400     -0.002197
     4   Atom        0.002407     -0.001620     -0.000787
     5   Atom        0.001286     -0.000922     -0.000364
     6   Atom        0.002019     -0.001019     -0.001000
     7   Atom        0.084489     -0.072503     -0.011986
     8   Atom        0.006969     -0.003966     -0.003003
     9   Atom       -0.001121     -0.012969      0.014089
    10   Atom        0.003399      0.006300     -0.009700
    11   Atom        0.006473     -0.000548     -0.005925
    12   Atom        0.001634     -0.000185     -0.001449
    13   Atom       -0.020005      0.063409     -0.043403
    14   Atom        0.001883     -0.000751     -0.001132
    15   Atom        0.003665     -0.000554     -0.003111
    16   Atom       -0.000818     -0.007313      0.008131
    17   Atom        0.001672     -0.007225      0.005553
    18   Atom        0.002252     -0.001340     -0.000912
    19   Atom        0.001005      0.000779     -0.001784
    20   Atom        0.003551     -0.003859      0.000307
    21   Atom       -0.001979      0.006385     -0.004406
    22   Atom        0.063238     -0.038904     -0.024334
    23   Atom        0.009283     -0.004395     -0.004888
    24   Atom        0.001253     -0.000727     -0.000527
    25   Atom        0.001614     -0.001576     -0.000039
    26   Atom        0.007974     -0.003975     -0.004000
    27   Atom        1.588002      0.515940     -2.103942
    28   Atom       -0.177520      0.412059     -0.234539
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.005462     -0.003095      0.007299
     2   Atom        0.004862     -0.000998      0.002113
     3   Atom        0.002834     -0.002943     -0.001092
     4   Atom       -0.000117     -0.002083      0.000247
     5   Atom        0.001572     -0.002143     -0.001216
     6   Atom        0.001007     -0.000499     -0.000101
     7   Atom       -0.025696     -0.104170      0.015953
     8   Atom       -0.000516      0.002101      0.000130
     9   Atom       -0.001928     -0.010499     -0.002024
    10   Atom       -0.012304     -0.008701      0.004920
    11   Atom        0.006037     -0.000561      0.002919
    12   Atom        0.001865      0.000297      0.000388
    13   Atom        0.099004      0.049952      0.063117
    14   Atom       -0.001143      0.000279      0.000029
    15   Atom       -0.004283     -0.000626      0.000216
    16   Atom       -0.009085      0.017737     -0.012040
    17   Atom        0.000143     -0.015863     -0.004971
    18   Atom       -0.001441     -0.001635      0.000524
    19   Atom       -0.002449     -0.000364      0.000323
    20   Atom       -0.005082      0.004550     -0.003834
    21   Atom       -0.005039     -0.007346      0.013842
    22   Atom       -0.075708     -0.089693      0.047293
    23   Atom       -0.005140      0.001540     -0.000546
    24   Atom       -0.001226      0.001315     -0.000627
    25   Atom       -0.001767      0.001816     -0.001207
    26   Atom        0.000541      0.001152      0.000536
    27   Atom        0.071333     -2.574565      1.601434
    28   Atom        0.194168     -0.001880     -0.009400
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0148    -1.981    -0.707    -0.661  0.2166 -0.5061  0.8348
     1 C(13)  Bbb     0.0025     0.333     0.119     0.111 -0.3330  0.7655  0.5505
              Bcc     0.0123     1.648     0.588     0.550  0.9177  0.3973  0.0027
 
              Baa    -0.0079    -1.064    -0.380    -0.355  0.1940 -0.4981  0.8451
     2 C(13)  Bbb    -0.0028    -0.372    -0.133    -0.124 -0.2855  0.7956  0.5344
              Bcc     0.0107     1.436     0.513     0.479  0.9385  0.3449 -0.0121
 
              Baa    -0.0034    -0.461    -0.165    -0.154  0.4162 -0.0939  0.9044
     3 C(13)  Bbb    -0.0026    -0.352    -0.126    -0.118 -0.3075  0.9215  0.2372
              Bcc     0.0061     0.814     0.290     0.271  0.8557  0.3768 -0.3547
 
              Baa    -0.0019    -1.022    -0.365    -0.341  0.3624 -0.5094  0.7805
     4 H(1)   Bbb    -0.0015    -0.815    -0.291    -0.272  0.2588  0.8595  0.4408
              Bcc     0.0034     1.837     0.656     0.613  0.8954 -0.0423 -0.4433
 
              Baa    -0.0019    -1.023    -0.365    -0.341  0.2437  0.5716  0.7835
     5 H(1)   Bbb    -0.0017    -0.910    -0.325    -0.304 -0.6140  0.7163 -0.3316
              Bcc     0.0036     1.934     0.690     0.645  0.7508  0.4002 -0.5255
 
              Baa    -0.0013    -0.710    -0.253    -0.237 -0.3076  0.9345 -0.1789
     6 H(1)   Bbb    -0.0011    -0.570    -0.203    -0.190  0.0871  0.2149  0.9727
              Bcc     0.0024     1.280     0.457     0.427  0.9475  0.2836 -0.1475
 
              Baa    -0.0786    -3.032    -1.082    -1.011  0.5495  0.1807  0.8157
     7 N(14)  Bbb    -0.0764    -2.948    -1.052    -0.984  0.0110  0.9747 -0.2234
              Bcc     0.1551     5.981     2.134     1.995  0.8354 -0.1317 -0.5335
 
              Baa    -0.0041    -2.171    -0.775    -0.724  0.1054  0.9407 -0.3223
     8 H(1)   Bbb    -0.0033    -1.785    -0.637    -0.595 -0.1718  0.3365  0.9259
              Bcc     0.0074     3.956     1.412     1.320  0.9795 -0.0422  0.1971
 
              Baa    -0.0139    -7.431    -2.652    -2.479  0.2852  0.9424  0.1750
     9 H(1)   Bbb    -0.0055    -2.960    -1.056    -0.987  0.8453 -0.3334  0.4176
              Bcc     0.0195    10.391     3.708     3.466 -0.4518 -0.0288  0.8916
 
              Baa    -0.0141    -7.542    -2.691    -2.516  0.4911  0.0870  0.8667
    10 H(1)   Bbb    -0.0061    -3.269    -1.166    -1.090  0.5697  0.7206 -0.3952
              Bcc     0.0203    10.811     3.858     3.606 -0.6589  0.6879  0.3043
 
              Baa    -0.0080     0.577     0.206     0.192  0.2505 -0.5236  0.8143
    11 O(17)  Bbb    -0.0020     0.147     0.052     0.049 -0.4471  0.6835  0.5770
              Bcc     0.0100    -0.724    -0.258    -0.242  0.8587  0.5086  0.0629
 
              Baa    -0.0016    -0.859    -0.307    -0.287  0.2181 -0.5117  0.8310
    12 H(1)   Bbb    -0.0012    -0.660    -0.236    -0.220 -0.4951  0.6757  0.5461
              Bcc     0.0028     1.519     0.542     0.507  0.8410  0.5306  0.1060
 
              Baa    -0.0886     6.411     2.288     2.139  0.8373 -0.3834 -0.3899
    13 O(17)  Bbb    -0.0721     5.216     1.861     1.740  0.1598 -0.5104  0.8450
              Bcc     0.1607   -11.627    -4.149    -3.878  0.5230  0.7698  0.3661
 
              Baa    -0.0013    -0.688    -0.246    -0.230  0.3042  0.6813 -0.6658
    14 H(1)   Bbb    -0.0010    -0.554    -0.198    -0.185  0.1813  0.6447  0.7426
              Bcc     0.0023     1.242     0.443     0.414  0.9352 -0.3466  0.0725
 
              Baa    -0.0033    -0.448    -0.160    -0.149  0.4469  0.6391  0.6260
    15 C(13)  Bbb    -0.0030    -0.407    -0.145    -0.136 -0.2860 -0.5610  0.7769
              Bcc     0.0064     0.855     0.305     0.285  0.8477 -0.5262 -0.0679
 
              Baa    -0.0147     1.062     0.379     0.354  0.7214 -0.1958 -0.6642
    16 O(17)  Bbb    -0.0136     0.988     0.352     0.329  0.4014  0.8999  0.1706
              Bcc     0.0283    -2.050    -0.731    -0.684  0.5643 -0.3897  0.7278
 
              Baa    -0.0140    -7.457    -2.661    -2.487  0.6337  0.4499  0.6293
    17 H(1)   Bbb    -0.0062    -3.284    -1.172    -1.096 -0.4256  0.8821 -0.2020
              Bcc     0.0201    10.742     3.833     3.583 -0.6460 -0.1398  0.7505
 
              Baa    -0.0019    -0.989    -0.353    -0.330  0.3814  0.9114  0.1547
    18 H(1)   Bbb    -0.0016    -0.844    -0.301    -0.282  0.2874 -0.2759  0.9172
              Bcc     0.0034     1.833     0.654     0.612  0.8786 -0.3053 -0.3671
 
              Baa    -0.0018    -0.977    -0.349    -0.326  0.1125 -0.0174  0.9935
    19 H(1)   Bbb    -0.0016    -0.831    -0.297    -0.277  0.6845  0.7261 -0.0648
              Bcc     0.0034     1.808     0.645     0.603  0.7202 -0.6874 -0.0936
 
              Baa    -0.0068    -0.919    -0.328    -0.306  0.3188  0.9048  0.2823
    20 C(13)  Bbb    -0.0029    -0.388    -0.139    -0.130 -0.5970 -0.0396  0.8013
              Bcc     0.0097     1.307     0.466     0.436  0.7362 -0.4239  0.5276
 
              Baa    -0.0148    -7.920    -2.826    -2.642  0.2894 -0.4737  0.8318
    21 H(1)   Bbb    -0.0043    -2.302    -0.821    -0.768  0.8827  0.4682 -0.0406
              Bcc     0.0192    10.222     3.647     3.410 -0.3702  0.7460  0.5536
 
              Baa    -0.0804    -3.099    -1.106    -1.034  0.5288 -0.0025  0.8487
    22 N(14)  Bbb    -0.0791    -3.050    -1.088    -1.017  0.3495  0.9119 -0.2151
              Bcc     0.1594     6.149     2.194     2.051  0.7734 -0.4104 -0.4831
 
              Baa    -0.0061    -0.820    -0.293    -0.274  0.3141  0.9490  0.0282
    23 C(13)  Bbb    -0.0051    -0.678    -0.242    -0.226 -0.1050  0.0052  0.9945
              Bcc     0.0112     1.498     0.535     0.500  0.9436 -0.3153  0.1013
 
              Baa    -0.0013    -0.700    -0.250    -0.234  0.4364  0.8996 -0.0127
    24 H(1)   Bbb    -0.0012    -0.651    -0.232    -0.217 -0.3818  0.1980  0.9028
              Bcc     0.0025     1.351     0.482     0.451  0.8147 -0.3892  0.4299
 
              Baa    -0.0025     0.177     0.063     0.059  0.2942  0.9248  0.2412
    25 O(17)  Bbb    -0.0012     0.087     0.031     0.029 -0.5581 -0.0387  0.8289
              Bcc     0.0037    -0.265    -0.094    -0.088  0.7759 -0.3785  0.5047
 
              Baa    -0.0045    -2.423    -0.864    -0.808 -0.0397 -0.6666  0.7444
    26 H(1)   Bbb    -0.0036    -1.906    -0.680    -0.636 -0.1008  0.7438  0.6607
              Bcc     0.0081     4.329     1.545     1.444  0.9941  0.0488  0.0967
 
              Baa    -3.9126  -553.953  -197.664  -184.779  0.4055 -0.3166  0.8575
    27 Cu(63) Bbb     0.8057   114.066    40.702    38.048  0.3982  0.9056  0.1461
              Bcc     3.1069   439.887   156.963   146.730  0.8228 -0.2822 -0.4933
 
              Baa    -0.2362   -12.364    -4.412    -4.124  0.8292 -0.2555 -0.4972
    28 Cl(35) Bbb    -0.2342   -12.255    -4.373    -4.088  0.4796 -0.1315  0.8676
              Bcc     0.4704    24.619     8.785     8.212  0.2871  0.9578 -0.0135
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 27 01:18:05 2021, MaxMem=  4294967296 cpu:         7.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.62310594D+00-2.42792185D+00-7.04628514D-01
 Polarizability= 1.79807253D+02 1.83937559D+00 1.51102496D+02
                -6.20396658D+00 2.56311335D+00 1.36646912D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -14.9893   -7.9183   -0.0026    0.0063    0.0080   11.9396
 Low frequencies ---   25.1934   31.8922   49.9148
 Diagonal vibrational polarizability:
      586.3835385     434.0052354    1090.8122733
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     22.1212                30.9635                49.4535
 Red. masses --      5.1269                 7.5017                 6.9176
 Frc consts  --      0.0015                 0.0042                 0.0100
 IR Inten    --     26.0298                 5.1719                 1.5646
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.06  -0.06    -0.11   0.06  -0.07     0.01  -0.03   0.04
     2   6     0.04  -0.03   0.13    -0.04   0.03   0.02     0.00  -0.05   0.05
     3   6     0.17  -0.19   0.20     0.00  -0.02   0.05     0.15  -0.09   0.18
     4   1     0.19  -0.26   0.33     0.03  -0.04   0.11     0.14  -0.09   0.19
     5   1     0.28  -0.25   0.08     0.03  -0.06  -0.01     0.29  -0.02   0.16
     6   1     0.14  -0.18   0.24    -0.02   0.01   0.07     0.14  -0.17   0.30
     7   7     0.07  -0.06   0.11     0.00  -0.02   0.01    -0.01   0.07  -0.11
     8   1    -0.06   0.04   0.25    -0.07   0.08   0.08    -0.13  -0.12   0.07
     9   1     0.14  -0.13   0.08     0.00  -0.05   0.01     0.08   0.17  -0.10
    10   1     0.06  -0.06   0.19     0.04  -0.01   0.03    -0.06   0.05  -0.18
    11   8    -0.05   0.13  -0.16    -0.16   0.13  -0.16     0.05  -0.11   0.17
    12   1    -0.04   0.10  -0.11    -0.16   0.16  -0.15     0.07  -0.16   0.26
    13   8    -0.03   0.08  -0.12    -0.11   0.01  -0.07    -0.02   0.04  -0.09
    14   1    -0.01  -0.06   0.11     0.08   0.24  -0.02    -0.01   0.12   0.16
    15   6     0.00  -0.05   0.09     0.06   0.08   0.02     0.04   0.09   0.09
    16   8    -0.04   0.02   0.02     0.05  -0.01   0.01    -0.16  -0.06  -0.09
    17   1     0.06  -0.01   0.04    -0.12  -0.22  -0.11     0.06  -0.01  -0.04
    18   1     0.03  -0.06   0.10    -0.02  -0.01  -0.03     0.10   0.13   0.12
    19   1    -0.02  -0.04   0.09     0.15   0.04   0.16     0.08   0.08   0.04
    20   6    -0.04  -0.01   0.05     0.07   0.13   0.01    -0.13  -0.01  -0.01
    21   1     0.03   0.00   0.02    -0.03  -0.20   0.11     0.04   0.00  -0.04
    22   7     0.03  -0.01   0.03    -0.06  -0.13  -0.01     0.01   0.01  -0.05
    23   6     0.01  -0.03   0.06    -0.01   0.05  -0.04    -0.05   0.04   0.03
    24   1    -0.07  -0.05   0.09     0.17   0.44   0.06    -0.14   0.04   0.10
    25   8    -0.07  -0.03   0.07     0.16   0.35   0.06    -0.17   0.00   0.04
    26   1     0.02  -0.04   0.07    -0.09   0.10  -0.15    -0.10   0.05   0.08
    27  29     0.02   0.01  -0.01    -0.03  -0.08  -0.01    -0.03   0.04  -0.13
    28  17    -0.06   0.04  -0.15     0.12  -0.13   0.09     0.16  -0.03   0.12
                      4                      5                      6
                      A                      A                      A
 Frequencies --     59.3807                88.8100               109.8636
 Red. masses --      4.0428                 4.2158                 5.2390
 Frc consts  --      0.0084                 0.0196                 0.0373
 IR Inten    --     16.6038                25.7601                24.2482
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.02   0.03     0.01   0.01   0.00     0.02  -0.01  -0.01
     2   6     0.00   0.05   0.02     0.07   0.02   0.04     0.00  -0.05   0.04
     3   6    -0.04   0.12   0.00    -0.07   0.11  -0.07    -0.14  -0.07  -0.11
     4   1     0.01   0.14  -0.01     0.03   0.13  -0.04    -0.12  -0.09  -0.05
     5   1    -0.10   0.09   0.00    -0.25  -0.01  -0.08    -0.30  -0.19  -0.13
     6   1    -0.06   0.18  -0.02    -0.12   0.30  -0.18    -0.14   0.07  -0.27
     7   7     0.04  -0.01   0.03     0.12  -0.13   0.13     0.00  -0.14   0.19
     8   1     0.06   0.08   0.01     0.20   0.10   0.02     0.12   0.03   0.04
     9   1     0.03  -0.04   0.03     0.16  -0.32   0.08     0.03  -0.36   0.13
    10   1     0.08   0.00   0.06     0.15  -0.12   0.33    -0.05  -0.15   0.42
    11   8    -0.08   0.04   0.04    -0.01  -0.04   0.14     0.08  -0.07   0.03
    12   1    -0.08   0.08   0.06     0.04  -0.07   0.28     0.09  -0.16   0.12
    13   8    -0.05  -0.02   0.01    -0.03   0.06  -0.16     0.00   0.09  -0.10
    14   1     0.14   0.35   0.10    -0.03  -0.13   0.04    -0.03   0.11  -0.02
    15   6     0.19   0.29   0.04    -0.02  -0.10   0.03    -0.04   0.07  -0.01
    16   8    -0.03  -0.15  -0.03    -0.05  -0.12  -0.09    -0.02   0.12   0.05
    17   1     0.02   0.03   0.03     0.09   0.05   0.00    -0.11  -0.05  -0.03
    18   1     0.22   0.44   0.09     0.00  -0.15   0.02    -0.06   0.08  -0.02
    19   1     0.33   0.25  -0.10    -0.07  -0.08   0.06     0.00   0.06  -0.02
    20   6    -0.01  -0.07   0.00    -0.01   0.00  -0.02    -0.04   0.04   0.01
    21   1     0.11  -0.01   0.01     0.05   0.05  -0.08    -0.10  -0.04   0.06
    22   7     0.04   0.01   0.02     0.05   0.03  -0.03    -0.08  -0.02   0.01
    23   6     0.02   0.10   0.06     0.03  -0.03  -0.01    -0.07   0.03  -0.01
    24   1     0.00  -0.03   0.01     0.02   0.21   0.12    -0.06  -0.09  -0.07
    25   8    -0.02  -0.11  -0.02    -0.01   0.14   0.06    -0.04  -0.04  -0.04
    26   1    -0.13   0.16   0.16     0.09  -0.05  -0.01    -0.11   0.05  -0.02
    27  29     0.01  -0.05   0.00     0.03  -0.01  -0.04    -0.03   0.04   0.04
    28  17    -0.02  -0.03  -0.09    -0.09   0.03   0.05     0.20  -0.04  -0.10
                      7                      8                      9
                      A                      A                      A
 Frequencies --    112.9653               133.0497               157.4459
 Red. masses --      9.0470                 6.8197                 3.6781
 Frc consts  --      0.0680                 0.0711                 0.0537
 IR Inten    --     18.8024                 6.2983                13.7044
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.00  -0.02     0.03  -0.07   0.08    -0.06  -0.02  -0.04
     2   6     0.01   0.01   0.01     0.08  -0.03   0.05    -0.03  -0.01  -0.03
     3   6    -0.01   0.08   0.02    -0.01   0.03  -0.01     0.02   0.00   0.02
     4   1     0.09   0.10   0.05     0.03   0.05  -0.02     0.03   0.01   0.02
     5   1    -0.06   0.02  -0.01    -0.09  -0.01   0.01     0.06   0.02   0.02
     6   1    -0.06   0.18   0.01    -0.01   0.10  -0.06     0.00  -0.02   0.08
     7   7     0.07  -0.07   0.00     0.11  -0.11   0.11    -0.03   0.01  -0.07
     8   1     0.04   0.05   0.02     0.16   0.02   0.04    -0.07  -0.03  -0.02
     9   1     0.11  -0.13  -0.02     0.18  -0.27   0.05    -0.10   0.12  -0.03
    10   1     0.11  -0.06   0.06     0.09  -0.11   0.28     0.01   0.02  -0.19
    11   8    -0.10  -0.01   0.07    -0.06   0.09  -0.14    -0.08  -0.04   0.05
    12   1    -0.07   0.00   0.17    -0.10   0.22  -0.31    -0.06  -0.03   0.10
    13   8    -0.09   0.00  -0.14     0.08  -0.25   0.32    -0.07  -0.01  -0.11
    14   1     0.09   0.09   0.08    -0.08  -0.05   0.08    -0.09  -0.24  -0.01
    15   6     0.10   0.03   0.07    -0.05   0.00   0.02    -0.07  -0.03  -0.04
    16   8     0.13   0.49   0.14    -0.12   0.12  -0.11    -0.01   0.05  -0.04
    17   1     0.05  -0.08  -0.05     0.06   0.20  -0.02     0.08   0.51   0.21
    18   1     0.11  -0.01   0.06     0.03  -0.01   0.04     0.00   0.02   0.00
    19   1     0.14   0.01   0.10    -0.10   0.02   0.00    -0.23   0.03  -0.14
    20   6     0.05   0.11   0.03    -0.11   0.08  -0.06     0.00   0.05  -0.01
    21   1     0.11  -0.09   0.00     0.08   0.15  -0.22     0.20   0.35  -0.29
    22   7     0.06  -0.06  -0.02     0.03   0.11  -0.11     0.09   0.25   0.00
    23   6     0.06   0.02   0.00    -0.03   0.05  -0.04     0.05   0.07   0.02
    24   1    -0.11  -0.48  -0.14    -0.17   0.02   0.04    -0.03   0.01   0.04
    25   8    -0.05  -0.22  -0.06    -0.18   0.06  -0.01    -0.04   0.03   0.01
    26   1     0.02   0.04  -0.04     0.01   0.03  -0.01     0.18   0.00   0.08
    27  29     0.01  -0.07  -0.09     0.03  -0.02  -0.04     0.02  -0.07   0.08
    28  17    -0.09  -0.02   0.13     0.05  -0.01   0.03     0.06  -0.04  -0.04
                     10                     11                     12
                      A                      A                      A
 Frequencies --    181.8190               206.9094               211.2844
 Red. masses --      6.7694                 7.4193                 5.3745
 Frc consts  --      0.1319                 0.1871                 0.1414
 IR Inten    --     21.0532                 3.1773                13.9222
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.03   0.05     0.07   0.15   0.07     0.12   0.03  -0.02
     2   6    -0.08  -0.04   0.05    -0.06   0.08   0.09     0.14   0.05  -0.01
     3   6    -0.12  -0.04   0.02    -0.11  -0.04   0.01     0.13   0.11  -0.01
     4   1    -0.09  -0.05   0.06    -0.32  -0.08  -0.08     0.13   0.15  -0.07
     5   1    -0.17  -0.10   0.00    -0.07   0.07   0.09     0.13   0.17   0.04
     6   1    -0.13   0.02  -0.03     0.02  -0.22  -0.07     0.13   0.08   0.03
     7   7    -0.06  -0.07   0.04    -0.11   0.12   0.12     0.13   0.03   0.01
     8   1    -0.06  -0.01   0.06    -0.07   0.06   0.08     0.17   0.05  -0.03
     9   1     0.07  -0.21  -0.01    -0.12   0.16   0.13     0.14   0.01   0.01
    10   1    -0.11  -0.08   0.22    -0.09   0.12   0.05     0.16   0.03   0.02
    11   8    -0.08   0.01  -0.03     0.22   0.08   0.00     0.12   0.05  -0.02
    12   1    -0.09   0.02  -0.07     0.19  -0.04  -0.06     0.12   0.04  -0.01
    13   8    -0.06  -0.04   0.11     0.09   0.25   0.10     0.12   0.02  -0.04
    14   1     0.00  -0.25  -0.01     0.08  -0.04   0.13    -0.20  -0.15  -0.11
    15   6    -0.01  -0.08   0.01     0.11  -0.07   0.07    -0.20   0.08  -0.10
    16   8     0.13  -0.10   0.09     0.00   0.05  -0.13    -0.02  -0.02   0.19
    17   1     0.19   0.30   0.22     0.14   0.16   0.00    -0.09   0.18   0.14
    18   1     0.02  -0.04   0.03     0.18  -0.16   0.07    -0.17   0.26  -0.03
    19   1    -0.15  -0.02  -0.06     0.10  -0.07   0.13    -0.31   0.13  -0.31
    20   6     0.13  -0.05   0.09     0.01   0.03  -0.07    -0.04   0.00   0.09
    21   1     0.20   0.24  -0.09     0.21   0.09  -0.22    -0.03   0.12  -0.04
    22   7     0.14   0.17   0.10     0.14   0.04  -0.09    -0.10   0.09   0.06
    23   6     0.12   0.01   0.11     0.10  -0.01  -0.05    -0.12   0.05   0.07
    24   1     0.17  -0.02   0.03    -0.04  -0.02   0.04     0.02   0.02  -0.07
    25   8     0.18  -0.07   0.06    -0.06   0.01  -0.02     0.05   0.00   0.02
    26   1     0.23  -0.05   0.16     0.14  -0.03  -0.03    -0.10   0.04   0.11
    27  29    -0.09   0.08  -0.15    -0.06  -0.04  -0.01    -0.06  -0.06  -0.05
    28  17     0.06   0.00  -0.02    -0.07  -0.21  -0.01    -0.04  -0.10   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    238.4902               244.5237               297.9079
 Red. masses --      1.3737                 1.2612                 3.5691
 Frc consts  --      0.0460                 0.0444                 0.1866
 IR Inten    --      6.0438                 5.4029                15.5700
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.01     0.00  -0.03   0.01     0.02  -0.09  -0.03
     2   6     0.02   0.00   0.00     0.00  -0.04   0.03     0.04  -0.06  -0.01
     3   6     0.02   0.02   0.00    -0.03   0.07   0.05     0.07   0.19   0.10
     4   1     0.00   0.04  -0.03    -0.38   0.18  -0.39     0.50   0.29   0.22
     5   1     0.03   0.06   0.03     0.09   0.52   0.38    -0.04   0.00   0.00
     6   1     0.03  -0.01   0.02     0.18  -0.40   0.14    -0.17   0.54   0.21
     7   7     0.02   0.00   0.00     0.00  -0.04   0.02     0.03  -0.04  -0.03
     8   1     0.02   0.00  -0.01     0.02  -0.06   0.00     0.05  -0.08  -0.04
     9   1     0.01   0.00   0.00     0.01  -0.03   0.02     0.03  -0.05  -0.03
    10   1     0.02   0.00  -0.01    -0.01  -0.04   0.02    -0.02  -0.05  -0.01
    11   8     0.00   0.00  -0.01     0.00  -0.02  -0.06     0.03  -0.07  -0.11
    12   1     0.00   0.00   0.00     0.01  -0.05  -0.03     0.04  -0.14  -0.07
    13   8     0.01  -0.01  -0.01    -0.01   0.01  -0.04     0.02  -0.04  -0.06
    14   1     0.14   0.39  -0.15    -0.01  -0.03   0.01     0.02  -0.08   0.10
    15   6    -0.03  -0.02   0.10     0.01   0.00  -0.01     0.08  -0.04   0.02
    16   8    -0.01  -0.04   0.01     0.00   0.00   0.00     0.03   0.02  -0.09
    17   1    -0.02   0.09   0.02     0.00  -0.02  -0.01     0.01  -0.06  -0.02
    18   1    -0.35  -0.41  -0.11     0.03   0.03   0.01     0.17  -0.02   0.05
    19   1     0.13  -0.11   0.64     0.00   0.01  -0.04     0.05  -0.03  -0.03
    20   6     0.00   0.02  -0.01     0.00   0.00   0.00     0.04   0.01  -0.03
    21   1     0.02   0.06  -0.04    -0.01  -0.01   0.01    -0.03  -0.02   0.08
    22   7    -0.01   0.05  -0.01     0.00  -0.01   0.00     0.02  -0.01   0.02
    23   6    -0.02   0.06   0.00     0.00  -0.01   0.00     0.06  -0.02  -0.02
    24   1     0.03   0.04  -0.09     0.00  -0.01   0.01     0.00  -0.02   0.06
    25   8     0.03  -0.04  -0.07     0.00   0.00   0.01    -0.02  -0.01   0.01
    26   1     0.00   0.05  -0.02     0.00  -0.01   0.00     0.07  -0.02  -0.04
    27  29    -0.01   0.00   0.00     0.00   0.00   0.00    -0.09   0.07   0.05
    28  17     0.00   0.00   0.00     0.01   0.02   0.00    -0.01  -0.07   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    299.1659               309.4431               322.1911
 Red. masses --     14.1725                 3.9550                 2.0947
 Frc consts  --      0.7473                 0.2231                 0.1281
 IR Inten    --    121.6461                12.5564                10.5030
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.02  -0.04    -0.04  -0.03   0.04    -0.01   0.00   0.00
     2   6     0.01   0.00  -0.07    -0.11  -0.07   0.09     0.00   0.00   0.00
     3   6     0.04  -0.09  -0.08    -0.14   0.10   0.15     0.00   0.00   0.00
     4   1    -0.24  -0.12  -0.22     0.21   0.17   0.27     0.00   0.00   0.00
     5   1     0.20   0.13   0.04    -0.32  -0.12   0.05     0.00   0.00   0.00
     6   1     0.19  -0.41  -0.02    -0.32   0.45   0.13     0.00   0.00   0.01
     7   7     0.00  -0.03  -0.04    -0.07  -0.02  -0.05     0.00   0.00   0.00
     8   1     0.00   0.02  -0.05    -0.13  -0.12   0.06    -0.01   0.00   0.00
     9   1     0.03  -0.15  -0.07    -0.03   0.08  -0.03    -0.01   0.00   0.00
    10   1    -0.05  -0.04   0.10    -0.09  -0.03  -0.13     0.00   0.00  -0.01
    11   8    -0.19   0.01   0.10     0.10  -0.08  -0.14     0.00  -0.01   0.00
    12   1    -0.16   0.18   0.12     0.08  -0.27  -0.13     0.00  -0.01   0.00
    13   8    -0.06  -0.10  -0.03    -0.04   0.11   0.04     0.00   0.00   0.00
    14   1    -0.02   0.04  -0.11    -0.01   0.08  -0.12    -0.24  -0.32   0.53
    15   6    -0.08   0.04  -0.02    -0.07   0.04  -0.03    -0.02  -0.03   0.20
    16   8    -0.02   0.00   0.04    -0.03  -0.01   0.08    -0.01  -0.04   0.05
    17   1     0.02  -0.10  -0.08     0.01   0.03   0.00    -0.02   0.00  -0.07
    18   1    -0.17   0.00  -0.06    -0.18   0.02  -0.07     0.45   0.07   0.36
    19   1    -0.10   0.04   0.04    -0.05   0.03   0.03    -0.20   0.05  -0.11
    20   6    -0.02   0.03   0.02    -0.04   0.00   0.03    -0.02   0.03  -0.03
    21   1    -0.12   0.00   0.16     0.00   0.02  -0.04    -0.01  -0.01  -0.04
    22   7    -0.02   0.03   0.02    -0.01   0.01  -0.02    -0.01   0.00  -0.06
    23   6    -0.03   0.05   0.02    -0.05   0.02   0.02    -0.05   0.05  -0.02
    24   1    -0.01   0.02  -0.04    -0.01   0.02  -0.05     0.04   0.03  -0.26
    25   8     0.00  -0.01  -0.02     0.00   0.01  -0.01     0.08   0.00  -0.15
    26   1    -0.02   0.05   0.01    -0.07   0.02   0.04    -0.05   0.05  -0.04
    27  29     0.17   0.25   0.02     0.12  -0.01  -0.03     0.01   0.00   0.01
    28  17    -0.13  -0.40   0.00    -0.01  -0.02   0.00     0.00   0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    362.3736               383.4299               511.4089
 Red. masses --      2.8105                 2.7085                 2.8579
 Frc consts  --      0.2174                 0.2346                 0.4404
 IR Inten    --     20.2118                25.6418                12.2602
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.01     0.10  -0.08   0.09    -0.10  -0.01   0.02
     2   6     0.00   0.00   0.02     0.10  -0.12   0.14     0.06   0.06   0.09
     3   6    -0.02  -0.01   0.00    -0.11  -0.04  -0.01    -0.01  -0.03  -0.04
     4   1    -0.03  -0.01   0.00    -0.10   0.00  -0.07    -0.21  -0.13   0.00
     5   1    -0.04  -0.02   0.01    -0.39  -0.12   0.07    -0.11  -0.10  -0.05
     6   1    -0.01   0.01  -0.02    -0.10   0.13  -0.22     0.13  -0.06  -0.29
     7   7     0.00   0.01   0.00     0.00   0.12   0.00     0.18   0.06  -0.02
     8   1     0.00  -0.01   0.01     0.09  -0.25   0.03     0.07   0.12   0.13
     9   1     0.00   0.04   0.01    -0.02   0.49   0.10     0.17   0.28   0.03
    10   1     0.01   0.01  -0.03    -0.06   0.10  -0.39     0.26   0.08  -0.25
    11   8     0.01   0.01   0.00    -0.07   0.11  -0.03     0.03  -0.12  -0.05
    12   1     0.01   0.00   0.01     0.04   0.05   0.33    -0.06  -0.18  -0.34
    13   8     0.00   0.01   0.00     0.05  -0.08  -0.12    -0.11   0.03   0.03
    14   1    -0.13  -0.27   0.00     0.01   0.01   0.01    -0.09   0.08   0.18
    15   6    -0.13   0.01   0.02     0.01   0.00   0.00    -0.01   0.01   0.04
    16   8     0.03  -0.03  -0.14     0.00   0.00   0.01     0.07   0.00  -0.03
    17   1    -0.12  -0.34  -0.15     0.01   0.01   0.00    -0.12   0.15   0.04
    18   1    -0.08  -0.07   0.01     0.01   0.00   0.00     0.13  -0.05   0.06
    19   1    -0.43   0.12   0.03     0.03  -0.01   0.00     0.04  -0.01   0.06
    20   6     0.09   0.12   0.00     0.00  -0.01   0.00     0.07  -0.02   0.00
    21   1    -0.05  -0.21   0.48    -0.01   0.01  -0.01    -0.10   0.09  -0.16
    22   7    -0.02  -0.05   0.12     0.00   0.00   0.00    -0.11   0.04  -0.04
    23   6     0.09   0.21   0.03    -0.01  -0.01   0.00    -0.05   0.00  -0.07
    24   1     0.04   0.12   0.16     0.00  -0.01  -0.01     0.06   0.03   0.25
    25   8    -0.04  -0.09   0.00     0.01   0.00   0.00    -0.01  -0.04   0.09
    26   1     0.09   0.22  -0.13     0.00  -0.02   0.01    -0.07   0.01  -0.11
    27  29     0.01  -0.02  -0.01     0.00   0.01   0.00    -0.01   0.01   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    517.8430               535.4290               542.4394
 Red. masses --      3.0806                 3.1331                 2.7635
 Frc consts  --      0.4867                 0.5292                 0.4791
 IR Inten    --     17.2525                75.0137                45.1310
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.01   0.01     0.03   0.02   0.03     0.02   0.00  -0.05
     2   6     0.04   0.04   0.06    -0.02  -0.05  -0.02    -0.01   0.05   0.01
     3   6    -0.01  -0.02  -0.02    -0.03  -0.02   0.01     0.01   0.03   0.02
     4   1    -0.14  -0.08   0.00    -0.03   0.00  -0.03     0.07   0.04   0.06
     5   1    -0.08  -0.07  -0.02    -0.04   0.00   0.04     0.05   0.02  -0.01
     6   1     0.08  -0.04  -0.19    -0.04  -0.01   0.02    -0.02   0.03   0.09
     7   7     0.12   0.03  -0.03     0.04  -0.09  -0.14    -0.12   0.10   0.18
     8   1     0.04   0.08   0.09    -0.04  -0.08  -0.03     0.00   0.08   0.02
     9   1     0.15   0.14   0.00     0.18  -0.21  -0.19    -0.25   0.14   0.20
    10   1     0.17   0.05  -0.14     0.02  -0.09   0.04    -0.13   0.09   0.08
    11   8     0.02  -0.07  -0.03    -0.01   0.09   0.01     0.03  -0.07   0.02
    12   1    -0.05  -0.10  -0.23     0.10  -0.06   0.41    -0.12   0.26  -0.60
    13   8    -0.07   0.02   0.02     0.03   0.07   0.05     0.01  -0.11  -0.08
    14   1     0.15  -0.09  -0.21    -0.05   0.12   0.18    -0.03   0.07   0.09
    15   6     0.04  -0.03  -0.04     0.02   0.00   0.05     0.00   0.01   0.04
    16   8    -0.11   0.03  -0.02     0.03   0.04  -0.13     0.02   0.03  -0.09
    17   1     0.11  -0.17   0.05    -0.21   0.16   0.22    -0.10   0.08   0.12
    18   1    -0.14   0.07  -0.05     0.14   0.00   0.09     0.05   0.01   0.05
    19   1     0.02  -0.02  -0.09     0.14  -0.05   0.04     0.06  -0.02   0.03
    20   6    -0.10   0.00  -0.02     0.03  -0.06  -0.05     0.02  -0.05  -0.02
    21   1     0.05  -0.07   0.30    -0.27   0.16   0.10    -0.13   0.08   0.06
    22   7     0.11  -0.02   0.16    -0.16   0.09   0.18    -0.08   0.05   0.10
    23   6     0.07  -0.03   0.11    -0.05  -0.07   0.00    -0.03  -0.04   0.02
    24   1    -0.12  -0.19  -0.47    -0.08  -0.40  -0.14    -0.07  -0.36  -0.13
    25   8     0.03   0.08  -0.16     0.03   0.04   0.00     0.03   0.03   0.00
    26   1     0.11  -0.06   0.20    -0.03  -0.08   0.05    -0.03  -0.04   0.06
    27  29    -0.02   0.00   0.01     0.01  -0.01  -0.01     0.03  -0.01  -0.03
    28  17     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    561.7062               567.2909               626.0418
 Red. masses --      1.4751                 1.4256                 3.2968
 Frc consts  --      0.2742                 0.2703                 0.7613
 IR Inten    --    113.1379               110.9125                17.1995
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.02   0.01    -0.01   0.00   0.00     0.00   0.02  -0.02
     2   6     0.01   0.05  -0.03     0.00   0.02  -0.01    -0.03   0.04   0.01
     3   6     0.06   0.01  -0.04     0.02   0.00  -0.01    -0.03   0.00   0.03
     4   1     0.04  -0.03   0.01     0.01  -0.01   0.01    -0.06  -0.02   0.04
     5   1     0.14   0.02  -0.08     0.04   0.01  -0.02    -0.02  -0.01   0.02
     6   1     0.06  -0.02  -0.01     0.01  -0.01   0.01    -0.02  -0.02   0.01
     7   7    -0.03   0.05   0.09    -0.02   0.03   0.04     0.00   0.02  -0.01
     8   1     0.05   0.05  -0.04     0.01   0.02  -0.01    -0.05   0.06   0.04
     9   1    -0.13   0.06   0.11    -0.04   0.01   0.04     0.07  -0.06  -0.04
    10   1    -0.03   0.05   0.05    -0.03   0.02   0.05     0.01   0.03   0.09
    11   8    -0.01  -0.03  -0.08     0.00  -0.01  -0.03     0.03   0.00  -0.01
    12   1     0.17  -0.52   0.69     0.05  -0.15   0.18     0.05  -0.08   0.08
    13   8    -0.04  -0.02   0.03    -0.01  -0.02   0.00     0.01  -0.06  -0.02
    14   1    -0.01   0.00  -0.01     0.02   0.01   0.03     0.08  -0.05   0.05
    15   6    -0.02   0.01   0.01     0.05  -0.03  -0.01     0.16  -0.10  -0.08
    16   8     0.01   0.00  -0.02    -0.02   0.03   0.00    -0.02  -0.11   0.18
    17   1     0.02  -0.01  -0.01    -0.07   0.07   0.11    -0.20  -0.12  -0.18
    18   1    -0.03  -0.01   0.00     0.08   0.04   0.02     0.29  -0.18  -0.07
    19   1    -0.04   0.02   0.02     0.13  -0.06  -0.06     0.16  -0.10  -0.03
    20   6     0.01  -0.01   0.00    -0.02   0.02  -0.01    -0.02   0.12  -0.01
    21   1     0.03  -0.01  -0.01    -0.09   0.07   0.04    -0.31   0.04   0.33
    22   7     0.01  -0.01  -0.01    -0.04   0.03   0.09    -0.07   0.11   0.04
    23   6     0.00   0.01   0.01     0.00  -0.06   0.00     0.10   0.07  -0.14
    24   1    -0.07  -0.31  -0.09     0.20   0.86   0.20    -0.18  -0.39  -0.03
    25   8     0.01   0.02   0.02    -0.01  -0.04  -0.06    -0.11   0.03   0.00
    26   1    -0.01   0.02   0.02     0.04  -0.07  -0.01     0.20   0.03  -0.27
    27  29     0.01   0.00  -0.01     0.01  -0.01  -0.01     0.01  -0.01  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    636.6088               673.8403               704.2430
 Red. masses --      2.8134                 1.6267                 1.5822
 Frc consts  --      0.6718                 0.4352                 0.4623
 IR Inten    --     44.9315                15.8668                97.2307
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.08   0.08     0.00  -0.07   0.09     0.00  -0.03   0.04
     2   6     0.08  -0.13  -0.04     0.05  -0.03   0.02     0.02   0.00   0.01
     3   6     0.13   0.02  -0.11     0.05   0.01  -0.04     0.02   0.00  -0.01
     4   1     0.24   0.08  -0.14     0.03   0.00  -0.04     0.00  -0.01  -0.01
     5   1     0.12   0.04  -0.09    -0.01  -0.02  -0.03     0.01  -0.01  -0.02
     6   1     0.06   0.06  -0.01     0.07   0.03  -0.09     0.03   0.00  -0.04
     7   7    -0.04  -0.08   0.08    -0.04   0.12  -0.04    -0.02   0.05  -0.02
     8   1     0.17  -0.19  -0.15     0.07  -0.14  -0.08     0.02  -0.05  -0.03
     9   1    -0.40   0.31   0.23     0.34  -0.33  -0.20     0.13  -0.14  -0.09
    10   1     0.00  -0.08  -0.41    -0.39   0.05   0.55    -0.14   0.03   0.22
    11   8    -0.09  -0.01   0.01    -0.03  -0.02  -0.02    -0.01  -0.01  -0.01
    12   1    -0.14   0.22  -0.24    -0.07   0.04  -0.16    -0.02   0.00  -0.06
    13   8    -0.03   0.19   0.07    -0.03   0.05  -0.01    -0.01   0.01  -0.01
    14   1     0.02   0.00   0.02     0.01  -0.03  -0.01    -0.04   0.06   0.04
    15   6     0.04  -0.02  -0.02     0.01  -0.01  -0.01    -0.03   0.02   0.01
    16   8    -0.01  -0.02   0.03     0.00  -0.02   0.00     0.02   0.03   0.01
    17   1    -0.04  -0.04  -0.04    -0.13   0.19   0.17     0.28  -0.44  -0.42
    18   1     0.07  -0.03  -0.01     0.01  -0.01  -0.01     0.00  -0.02   0.01
    19   1     0.05  -0.03  -0.01    -0.01   0.00  -0.01     0.00   0.00   0.04
    20   6    -0.01   0.02   0.00     0.01   0.04   0.01    -0.01  -0.11  -0.03
    21   1    -0.10   0.02   0.11     0.15   0.00  -0.19    -0.34  -0.01   0.46
    22   7    -0.03   0.04   0.03    -0.01  -0.05   0.02     0.04   0.13  -0.05
    23   6     0.02   0.01  -0.02     0.01   0.01  -0.01    -0.02  -0.02   0.00
    24   1    -0.03  -0.05  -0.01    -0.03  -0.06  -0.02     0.05   0.11   0.08
    25   8    -0.02   0.01   0.00    -0.01   0.00  -0.01     0.02   0.01   0.02
    26   1     0.05   0.00  -0.05     0.01   0.02  -0.06    -0.01  -0.04   0.16
    27  29     0.00  -0.01  -0.02     0.01  -0.01   0.00     0.00  -0.02   0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    783.6025               789.5986               859.8005
 Red. masses --      4.4110                 4.2483                 3.0224
 Frc consts  --      1.5958                 1.5606                 1.3164
 IR Inten    --      4.7650                 4.2456                 7.3277
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.09     0.02  -0.05   0.37     0.02  -0.03   0.01
     2   6    -0.02   0.02   0.00    -0.09   0.11  -0.03    -0.01   0.02  -0.01
     3   6     0.01   0.01  -0.01     0.01   0.03  -0.04    -0.02   0.00   0.01
     4   1    -0.02  -0.04   0.06    -0.09  -0.18   0.27    -0.04  -0.04   0.07
     5   1     0.07  -0.01  -0.06     0.34  -0.05  -0.29     0.05  -0.01  -0.04
     6   1     0.02  -0.03   0.00     0.08  -0.15   0.03    -0.02  -0.04   0.04
     7   7    -0.01  -0.02  -0.01    -0.03  -0.11  -0.03     0.01   0.01   0.01
     8   1     0.03  -0.03  -0.07     0.13  -0.08  -0.32     0.03   0.02  -0.04
     9   1    -0.02  -0.04  -0.02    -0.21  -0.06   0.01     0.00   0.00   0.00
    10   1     0.03  -0.01   0.01     0.24  -0.05  -0.14     0.05   0.02   0.01
    11   8     0.03   0.03  -0.01     0.14   0.12  -0.03    -0.03  -0.02  -0.01
    12   1     0.01  -0.03  -0.07     0.04  -0.12  -0.28    -0.01   0.05   0.02
    13   8    -0.03  -0.02  -0.03    -0.12  -0.09  -0.13     0.02   0.02   0.00
    14   1     0.08   0.11  -0.08    -0.01  -0.03   0.01    -0.11   0.35   0.04
    15   6     0.04  -0.06  -0.02    -0.01   0.01   0.00    -0.12   0.03   0.06
    16   8    -0.15  -0.01  -0.13     0.03   0.00   0.03     0.13  -0.08   0.03
    17   1     0.21  -0.14  -0.19    -0.05   0.05   0.07     0.32  -0.09   0.05
    18   1    -0.04   0.24   0.05     0.00  -0.05  -0.01    -0.22   0.43   0.16
    19   1     0.32  -0.15  -0.23    -0.07   0.03   0.05     0.28  -0.10  -0.19
    20   6     0.02   0.27   0.27     0.00  -0.05  -0.05     0.10   0.18  -0.08
    21   1    -0.28   0.07   0.03     0.08  -0.02  -0.04    -0.07   0.05   0.03
    22   7    -0.04   0.07  -0.11     0.01  -0.03   0.02     0.08   0.00   0.04
    23   6    -0.07  -0.08   0.05     0.02   0.02  -0.01    -0.08  -0.16   0.03
    24   1     0.02  -0.11  -0.33    -0.01   0.02   0.07    -0.05  -0.16   0.21
    25   8     0.16  -0.11   0.06    -0.03   0.02  -0.01    -0.13   0.03  -0.08
    26   1     0.13  -0.13  -0.29    -0.03   0.03   0.05     0.16  -0.25  -0.14
    27  29     0.00   0.00   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    863.5289               980.4045               982.3118
 Red. masses --      3.2092                 2.1641                 2.1267
 Frc consts  --      1.4099                 1.2256                 1.2091
 IR Inten    --      4.8898                 8.2200                29.4543
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.19  -0.04    -0.03   0.04   0.01     0.03  -0.03  -0.01
     2   6     0.07  -0.13   0.09     0.01  -0.09  -0.11    -0.01   0.06   0.07
     3   6     0.13  -0.01  -0.07    -0.10  -0.08  -0.01     0.07   0.05   0.01
     4   1     0.21   0.21  -0.41     0.29   0.11  -0.07    -0.21  -0.08   0.05
     5   1    -0.26   0.04   0.19     0.13   0.13   0.04    -0.10  -0.09  -0.03
     6   1     0.12   0.22  -0.27    -0.34  -0.09   0.49     0.24   0.06  -0.35
     7   7    -0.09  -0.05  -0.03     0.11   0.08   0.04    -0.08  -0.05  -0.03
     8   1    -0.16  -0.09   0.26     0.15  -0.09  -0.20    -0.11   0.06   0.14
     9   1     0.01   0.03  -0.03     0.06   0.07   0.05    -0.05  -0.05  -0.04
    10   1    -0.30  -0.10  -0.05    -0.04   0.05   0.07     0.02  -0.03  -0.04
    11   8     0.14   0.09   0.05     0.04   0.04   0.01    -0.03  -0.03  -0.01
    12   1     0.06  -0.28  -0.10     0.01  -0.07  -0.05    -0.01   0.06   0.04
    13   8    -0.14  -0.10   0.01    -0.06  -0.01   0.01     0.04   0.01  -0.01
    14   1    -0.02   0.06   0.00     0.24  -0.27  -0.23     0.34  -0.39  -0.31
    15   6    -0.02   0.01   0.01     0.07  -0.03   0.04     0.10  -0.04   0.05
    16   8     0.02  -0.02   0.01     0.04  -0.01   0.00     0.06  -0.01   0.00
    17   1     0.06  -0.02   0.01     0.03  -0.02  -0.05     0.03  -0.02  -0.06
    18   1    -0.05   0.08   0.03    -0.21   0.08  -0.01    -0.29   0.10  -0.01
    19   1     0.05  -0.02  -0.04    -0.10   0.04  -0.08    -0.14   0.06  -0.11
    20   6     0.02   0.03  -0.02     0.02   0.02  -0.02     0.03   0.02  -0.03
    21   1    -0.01   0.01   0.00    -0.07   0.01  -0.05    -0.11   0.02  -0.08
    22   7     0.02   0.00   0.00    -0.08   0.02  -0.05    -0.11   0.02  -0.08
    23   6    -0.01  -0.03   0.01    -0.01   0.00   0.10    -0.01   0.01   0.14
    24   1    -0.01  -0.03   0.04     0.00  -0.02   0.06    -0.01  -0.03   0.08
    25   8    -0.03   0.01  -0.02    -0.03   0.01  -0.02    -0.04   0.02  -0.03
    26   1     0.03  -0.05  -0.02    -0.12   0.05   0.15    -0.17   0.07   0.21
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1070.1442              1076.3556              1109.7598
 Red. masses --      1.4642                 1.4422                 1.5130
 Frc consts  --      0.9879                 0.9845                 1.0979
 IR Inten    --      3.0754                 1.7852                65.0670
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03   0.04  -0.07     0.01   0.00   0.00
     2   6     0.00   0.00   0.00     0.11  -0.04   0.04    -0.07   0.00   0.12
     3   6     0.00   0.00   0.00    -0.07   0.08   0.01     0.00   0.00  -0.12
     4   1    -0.01  -0.01   0.02    -0.22  -0.21   0.42     0.30   0.08  -0.07
     5   1     0.01   0.00  -0.01     0.29  -0.04  -0.29     0.30   0.17  -0.14
     6   1     0.00  -0.01   0.00     0.07  -0.22   0.07    -0.15  -0.05   0.25
     7   7     0.00   0.00   0.00    -0.04  -0.04  -0.03    -0.07  -0.02   0.01
     8   1     0.01   0.00  -0.01     0.47   0.02  -0.15     0.04   0.16   0.18
     9   1     0.00   0.00   0.00     0.11   0.13  -0.01     0.63   0.11  -0.08
    10   1    -0.01  -0.01   0.00    -0.41  -0.12  -0.09     0.22   0.04  -0.18
    11   8     0.00   0.00   0.00     0.01   0.01   0.02    -0.01  -0.02  -0.01
    12   1     0.00   0.00   0.00     0.01  -0.04   0.01     0.00   0.04   0.03
    13   8     0.00   0.00   0.00    -0.01  -0.01   0.02     0.02   0.00  -0.01
    14   1     0.08   0.18  -0.13     0.00  -0.01   0.00     0.04  -0.07  -0.04
    15   6    -0.06  -0.03   0.09     0.00   0.00   0.00     0.00   0.02   0.02
    16   8    -0.01   0.02   0.01     0.00   0.00   0.00    -0.01   0.00   0.00
    17   1    -0.42   0.07  -0.12     0.01   0.00   0.00    -0.07   0.05   0.02
    18   1    -0.28   0.44   0.18     0.00  -0.01  -0.01    -0.08   0.02   0.00
    19   1     0.23  -0.12  -0.25    -0.01   0.01   0.01    -0.10   0.07   0.01
    20   6    -0.03  -0.08  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.09  -0.09   0.06    -0.01   0.01   0.00    -0.17   0.05   0.00
    22   7    -0.04   0.00  -0.05     0.00   0.00   0.00     0.02   0.00   0.00
    23   6     0.12   0.04  -0.01     0.00   0.00   0.00     0.01  -0.03  -0.03
    24   1     0.01   0.03  -0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    25   8     0.02   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.47  -0.11  -0.13    -0.02   0.00   0.00    -0.03   0.00  -0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1115.6902              1185.3617              1187.9954
 Red. masses --      1.5629                 2.6119                 2.8030
 Frc consts  --      1.1462                 2.1623                 2.3308
 IR Inten    --    166.7213               143.4940               129.0420
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.00   0.02   0.03     0.00   0.00   0.00
     2   6    -0.02   0.00   0.04     0.24   0.14  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00  -0.04    -0.05  -0.11   0.08     0.00   0.00   0.00
     4   1     0.08   0.02  -0.01     0.14   0.09  -0.14     0.00   0.00   0.00
     5   1     0.09   0.05  -0.05    -0.25   0.03   0.33     0.01   0.00   0.00
     6   1    -0.04  -0.02   0.07    -0.17   0.06   0.14     0.00   0.00   0.00
     7   7    -0.02  -0.01   0.00    -0.18  -0.04  -0.03     0.00   0.00   0.00
     8   1     0.01   0.05   0.06     0.42   0.14  -0.16     0.00   0.00   0.01
     9   1     0.18   0.03  -0.02     0.14  -0.22  -0.14     0.01   0.00   0.00
    10   1     0.05   0.01  -0.05     0.47   0.09  -0.15     0.00   0.00   0.00
    11   8     0.00  -0.01   0.00    -0.02  -0.03  -0.01     0.00   0.00   0.00
    12   1     0.00   0.02   0.01    -0.05  -0.13  -0.07     0.01   0.03   0.01
    13   8     0.01   0.00   0.00    -0.02   0.01   0.01     0.00   0.00   0.00
    14   1    -0.14   0.22   0.13    -0.01   0.01   0.01    -0.23   0.06   0.22
    15   6    -0.01  -0.09  -0.08     0.00   0.00   0.00    -0.06   0.14  -0.04
    16   8     0.02   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.01
    17   1     0.20  -0.17  -0.08     0.00   0.00   0.00     0.22  -0.13  -0.06
    18   1     0.27  -0.04   0.01     0.01   0.00   0.00     0.22  -0.23  -0.07
    19   1     0.36  -0.24  -0.04     0.01   0.00   0.00    -0.26   0.20   0.35
    20   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.06
    21   1     0.60  -0.18  -0.01     0.00   0.00   0.00     0.04   0.00  -0.21
    22   7    -0.07   0.02  -0.01     0.00   0.00   0.00    -0.16   0.01  -0.07
    23   6    -0.06   0.10   0.10     0.00   0.00   0.00     0.25  -0.15   0.09
    24   1     0.00  -0.01   0.04     0.00   0.00   0.00    -0.07   0.06  -0.14
    25   8    -0.01   0.01  -0.02     0.00   0.00   0.00    -0.03   0.02  -0.04
    26   1     0.11   0.01   0.23     0.00   0.00   0.01     0.43  -0.24   0.13
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1227.2731              1245.1932              1250.7154
 Red. masses --      1.3386                 1.2072                 1.3306
 Frc consts  --      1.1879                 1.1029                 1.2264
 IR Inten    --     74.3122                62.6153               210.4816
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.05     0.00   0.00   0.00    -0.01  -0.05  -0.02
     2   6    -0.02  -0.11  -0.03     0.00   0.00   0.00     0.01   0.00  -0.03
     3   6     0.01   0.06   0.03     0.00   0.00   0.00     0.02   0.00   0.02
     4   1    -0.15  -0.07   0.14     0.00   0.00   0.00    -0.08  -0.02  -0.01
     5   1     0.01  -0.11  -0.12     0.00   0.00   0.00    -0.08  -0.04   0.03
     6   1     0.16  -0.06  -0.16     0.00   0.00   0.00     0.00   0.03  -0.02
     7   7    -0.04   0.05   0.05     0.00   0.00   0.00    -0.02   0.01   0.02
     8   1    -0.05  -0.41  -0.26     0.00   0.00   0.00     0.06   0.05  -0.02
     9   1     0.24  -0.18  -0.06     0.00   0.00   0.00     0.14   0.01  -0.01
    10   1     0.67   0.20  -0.03     0.00   0.00   0.00     0.05   0.02  -0.04
    11   8     0.01   0.03   0.02     0.00   0.00   0.00     0.08  -0.02  -0.03
    12   1    -0.03  -0.12  -0.05     0.00  -0.01   0.00     0.28   0.83   0.38
    13   8    -0.01   0.00   0.01     0.00   0.00   0.00    -0.10  -0.01   0.02
    14   1     0.00   0.00   0.00     0.11  -0.04  -0.13     0.01  -0.01  -0.01
    15   6     0.00   0.00   0.00     0.00   0.00   0.04     0.00   0.00   0.01
    16   8     0.00   0.00   0.00     0.01   0.00   0.01    -0.01   0.00   0.00
    17   1     0.00   0.00   0.00     0.65  -0.20   0.11     0.05  -0.02   0.00
    18   1     0.00   0.00   0.00    -0.08   0.08   0.04    -0.02   0.01   0.00
    19   1     0.00   0.00   0.00    -0.02   0.01  -0.10    -0.02   0.01  -0.01
    20   6     0.00   0.00   0.00    -0.01  -0.06   0.00     0.00   0.00  -0.01
    21   1     0.00   0.00   0.00     0.12   0.06  -0.20     0.03   0.00  -0.01
    22   7     0.00   0.00   0.00    -0.05   0.01   0.05     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.02   0.03  -0.06     0.00   0.00  -0.01
    24   1     0.00   0.00  -0.01    -0.12   0.14  -0.32     0.05  -0.05   0.12
    25   8     0.00   0.00   0.00    -0.02   0.00   0.03     0.01   0.00   0.00
    26   1     0.00   0.00   0.00    -0.01   0.10  -0.49     0.00   0.00  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1252.9751              1301.8534              1304.9310
 Red. masses --      1.4077                 1.4679                 1.4923
 Frc consts  --      1.3021                 1.4658                 1.4972
 IR Inten    --    111.5767                77.9024                57.5787
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.05   0.02
     2   6     0.00   0.00   0.00    -0.01   0.00  -0.02    -0.08  -0.01  -0.14
     3   6     0.00   0.00   0.00     0.01   0.00   0.01     0.04  -0.01   0.08
     4   1     0.01   0.00   0.00    -0.02   0.00  -0.01    -0.14   0.01  -0.09
     5   1     0.01   0.01   0.00    -0.03  -0.01   0.02    -0.19  -0.11   0.12
     6   1     0.00  -0.01   0.00     0.01   0.01  -0.02     0.11   0.11  -0.20
     7   7     0.00   0.00   0.00     0.00   0.00   0.01    -0.01  -0.02   0.06
     8   1    -0.01  -0.01   0.00     0.03   0.04  -0.01     0.20   0.30  -0.07
     9   1    -0.02   0.00   0.00     0.08   0.03   0.00     0.63   0.28   0.03
    10   1     0.00   0.00   0.01    -0.03  -0.01  -0.03    -0.27  -0.09  -0.20
    11   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.04   0.02
    12   1    -0.05  -0.14  -0.06    -0.01  -0.02  -0.01    -0.05  -0.20  -0.10
    13   8     0.02   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    14   1     0.03  -0.07  -0.02     0.11  -0.20  -0.08    -0.01   0.03   0.01
    15   6     0.02   0.02   0.02     0.04   0.05   0.05    -0.01  -0.01  -0.01
    16   8    -0.09   0.02   0.02     0.02  -0.01   0.00     0.00   0.00   0.00
    17   1     0.26  -0.13   0.01    -0.19  -0.10  -0.17     0.03   0.01   0.02
    18   1    -0.11   0.01  -0.02    -0.13  -0.09  -0.05     0.02   0.01   0.01
    19   1    -0.10   0.07  -0.01    -0.19   0.14   0.00     0.02  -0.02   0.00
    20   6    -0.03   0.03  -0.07     0.00   0.05  -0.02     0.00  -0.01   0.00
    21   1     0.24  -0.03  -0.06     0.63  -0.20   0.17    -0.08   0.03  -0.02
    22   7    -0.04   0.01   0.03    -0.01   0.05   0.03     0.00  -0.01   0.00
    23   6     0.01  -0.02  -0.04    -0.08  -0.08  -0.10     0.01   0.01   0.01
    24   1     0.32  -0.34   0.73    -0.11   0.13  -0.29     0.01  -0.02   0.04
    25   8     0.08  -0.01  -0.02     0.00  -0.02   0.05     0.00   0.00  -0.01
    26   1     0.09  -0.05  -0.07     0.19  -0.25   0.22    -0.02   0.03  -0.03
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1372.8921              1380.2879              1419.7818
 Red. masses --      1.6433                 1.5536                 2.0040
 Frc consts  --      1.8249                 1.7440                 2.3801
 IR Inten    --    104.1243                67.2781               349.3516
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.11   0.00     0.01   0.02   0.01
     2   6     0.00   0.00   0.00     0.12  -0.04  -0.09     0.01   0.00  -0.01
     3   6     0.00   0.00   0.00    -0.05   0.05  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.02  -0.06   0.20     0.00   0.00   0.01
     5   1     0.00   0.00   0.00     0.03  -0.02  -0.11     0.00   0.00  -0.01
     6   1     0.00   0.00   0.00     0.01  -0.19   0.11     0.00  -0.01   0.00
     7   7     0.00   0.00   0.00    -0.03   0.01   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.56   0.30   0.64    -0.06  -0.03   0.00
     9   1     0.00   0.00   0.00     0.05  -0.06  -0.02     0.03   0.01   0.00
    10   1     0.00   0.00   0.00     0.07   0.03  -0.05    -0.02  -0.01  -0.02
    11   8     0.00   0.00   0.00     0.03   0.06   0.02    -0.01  -0.01   0.00
    12   1     0.00   0.00   0.00    -0.01  -0.11  -0.06     0.00   0.01   0.00
    13   8     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    14   1     0.02  -0.23   0.03     0.00   0.00   0.00     0.02   0.03  -0.06
    15   6     0.05   0.05  -0.02     0.00   0.00   0.00    -0.03  -0.01   0.03
    16   8     0.02   0.01  -0.02     0.00   0.00   0.00    -0.01   0.00  -0.02
    17   1    -0.12   0.07   0.00     0.00   0.00   0.00    -0.22  -0.06  -0.18
    18   1     0.01  -0.20  -0.11     0.00   0.00   0.00    -0.03   0.04   0.04
    19   1    -0.04   0.08   0.07     0.00   0.00   0.00     0.05  -0.04  -0.09
    20   6     0.03  -0.09   0.09     0.00   0.00   0.00     0.07  -0.07   0.19
    21   1    -0.02  -0.03   0.08     0.00   0.00   0.00     0.42  -0.10   0.10
    22   7     0.03   0.00  -0.01     0.00   0.00   0.00     0.00   0.07   0.01
    23   6    -0.13   0.03   0.08     0.00   0.00   0.00     0.07  -0.08  -0.05
    24   1     0.04  -0.07   0.18     0.00   0.00   0.00     0.04  -0.09   0.22
    25   8    -0.03   0.03  -0.06     0.00   0.00   0.00    -0.05   0.04  -0.10
    26   1     0.58  -0.22  -0.62     0.00   0.00   0.00    -0.64   0.27  -0.24
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1439.3764              1478.8499              1482.2601
 Red. masses --      1.7335                 1.4376                 1.3057
 Frc consts  --      2.1160                 1.8524                 1.6902
 IR Inten    --    230.6345                66.7155                48.7929
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.15  -0.08     0.00   0.01   0.01     0.02   0.05   0.04
     2   6    -0.08  -0.05   0.07     0.00  -0.01   0.00     0.00  -0.06  -0.03
     3   6     0.03  -0.01  -0.01    -0.01   0.00   0.01    -0.08  -0.01   0.10
     4   1    -0.01   0.00  -0.06     0.02   0.03  -0.02     0.27   0.34  -0.32
     5   1    -0.06  -0.01   0.05     0.03  -0.01  -0.03     0.43  -0.13  -0.32
     6   1    -0.01   0.04   0.03     0.02  -0.01  -0.03     0.23  -0.07  -0.44
     7   7    -0.01   0.04  -0.05     0.00   0.00   0.00    -0.01   0.02  -0.01
     8   1     0.61   0.50   0.09     0.01   0.03   0.02     0.12   0.25   0.15
     9   1    -0.37  -0.14  -0.04     0.00   0.00   0.00    -0.09  -0.05  -0.01
    10   1     0.25   0.11   0.16     0.01   0.00   0.00     0.08   0.03   0.03
    11   8     0.04   0.09   0.04     0.00   0.00   0.00    -0.02  -0.03  -0.02
    12   1    -0.01  -0.13  -0.07     0.00   0.01   0.01     0.02   0.08   0.05
    13   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.21   0.05   0.33     0.02  -0.01  -0.03
    15   6     0.00   0.00   0.00     0.05  -0.04  -0.07     0.00   0.00   0.01
    16   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    17   1    -0.02   0.00  -0.01    -0.18   0.01  -0.10     0.01   0.00   0.01
    18   1     0.00   0.00   0.00    -0.20   0.37   0.00     0.02  -0.03   0.00
    19   1     0.01   0.00  -0.01    -0.21   0.05   0.39     0.02   0.00  -0.03
    20   6     0.00  -0.01   0.02    -0.04   0.02  -0.10     0.00   0.00   0.01
    21   1     0.04  -0.01   0.01     0.19  -0.06   0.09    -0.02   0.01  -0.01
    22   7     0.00   0.01   0.00     0.01   0.04  -0.01     0.00   0.00   0.00
    23   6     0.01  -0.01   0.00     0.01  -0.05   0.10     0.00   0.00  -0.01
    24   1     0.00  -0.01   0.02    -0.03   0.03  -0.11     0.00   0.00   0.01
    25   8     0.00   0.00  -0.01     0.02  -0.02   0.04     0.00   0.00   0.00
    26   1    -0.05   0.02  -0.02    -0.24   0.14  -0.50     0.02  -0.01   0.04
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1496.9078              1503.2592              1547.4009
 Red. masses --      1.4064                 1.7755                 1.1073
 Frc consts  --      1.8568                 2.3639                 1.5621
 IR Inten    --     37.6477               114.7123                50.5218
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05   0.15   0.09     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.03  -0.10  -0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.06   0.07  -0.03     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.13  -0.06   0.05     0.00   0.00  -0.01
     5   1     0.00   0.00   0.00    -0.51  -0.32  -0.05     0.00  -0.01  -0.01
     6   1     0.00   0.00   0.00     0.04  -0.33   0.41     0.00   0.00   0.01
     7   7     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
     8   1    -0.01  -0.01   0.00     0.22   0.38   0.20     0.00   0.00   0.00
     9   1     0.01   0.00   0.00    -0.08  -0.08  -0.03     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.11   0.05   0.01     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.04  -0.07  -0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.01   0.06   0.05     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    14   1     0.08  -0.48  -0.23     0.01   0.00  -0.01     0.08  -0.38  -0.17
    15   6    -0.09   0.09   0.02     0.00   0.00   0.00    -0.02   0.00  -0.04
    16   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.12   0.02  -0.05     0.00   0.00   0.00     0.07  -0.02   0.02
    18   1     0.26  -0.31  -0.02     0.01  -0.01   0.00     0.16   0.51   0.19
    19   1     0.57  -0.18  -0.02     0.00   0.00  -0.01     0.15  -0.10   0.64
    20   6    -0.04   0.03  -0.09     0.00   0.00   0.00     0.02  -0.01   0.04
    21   1     0.07  -0.03   0.06    -0.02   0.01   0.00    -0.03   0.02  -0.03
    22   7     0.01   0.02  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    23   6     0.03  -0.04   0.07     0.00   0.00   0.00    -0.02   0.02  -0.06
    24   1     0.00   0.01  -0.04     0.00   0.00   0.00     0.01  -0.02   0.04
    25   8     0.02  -0.02   0.04     0.00   0.00   0.00    -0.01   0.01  -0.01
    26   1    -0.17   0.09  -0.28     0.01  -0.01   0.01     0.08  -0.06   0.16
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1551.5724              1554.5043              1561.2662
 Red. masses --      1.1140                 1.1267                 1.0665
 Frc consts  --      1.5800                 1.6041                 1.5317
 IR Inten    --     70.3989                40.7044                22.8181
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.04   0.02     0.02   0.05   0.03     0.00   0.00   0.00
     2   6    -0.02  -0.05  -0.03     0.02  -0.06  -0.02     0.00   0.00   0.00
     3   6    -0.02  -0.02  -0.03     0.03  -0.03   0.01     0.00   0.00   0.00
     4   1     0.28  -0.20   0.52    -0.54  -0.19  -0.07     0.00   0.00   0.00
     5   1     0.01   0.48   0.42     0.37   0.17  -0.03     0.00   0.00   0.00
     6   1     0.14   0.02  -0.37    -0.32   0.58   0.03     0.00   0.00   0.00
     7   7     0.00   0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     8   1     0.09   0.15   0.06     0.01   0.14   0.15     0.00   0.00   0.00
     9   1    -0.03  -0.02  -0.01    -0.03  -0.04  -0.01     0.00   0.00   0.00
    10   1     0.05   0.02   0.01     0.08   0.03   0.01     0.00   0.00   0.00
    11   8    -0.01  -0.02  -0.01    -0.01  -0.02  -0.01     0.00   0.00   0.00
    12   1     0.01   0.05   0.02    -0.02   0.00  -0.01     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.29   0.36  -0.47
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03   0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.02  -0.03
    18   1     0.01   0.01   0.00     0.01   0.00   0.00     0.58   0.04   0.19
    19   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.37   0.11   0.05
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01  -0.03
    21   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.03
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02   0.04
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.15
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1708.8185              1715.8311              1814.2749
 Red. masses --      1.0877                 1.0941                 8.6039
 Frc consts  --      1.8714                 1.8978                16.6860
 IR Inten    --     78.3412                93.3691               915.7697
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03   0.00   0.00     0.65  -0.02  -0.17
     2   6     0.00   0.00   0.00     0.01  -0.01  -0.02    -0.05   0.04   0.04
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.01   0.03  -0.03
     5   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.03  -0.01  -0.02
     6   1     0.00   0.00   0.00     0.00  -0.01   0.01    -0.01   0.01   0.02
     7   7     0.00   0.00   0.00    -0.03  -0.05  -0.05     0.01   0.00   0.01
     8   1     0.00   0.00   0.00    -0.03  -0.01   0.01    -0.01   0.00   0.00
     9   1     0.00  -0.03  -0.01     0.04   0.68   0.15    -0.03  -0.18  -0.04
    10   1    -0.01   0.00  -0.03     0.24   0.04   0.66    -0.14  -0.04  -0.20
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.02
    12   1     0.00   0.00   0.00    -0.01  -0.02  -0.01    -0.13  -0.44  -0.22
    13   8     0.00   0.00   0.00    -0.02   0.00   0.00    -0.38   0.02   0.10
    14   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8    -0.01   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.02
    17   1     0.29   0.46   0.44     0.01   0.02   0.02     0.00   0.01   0.00
    18   1     0.00   0.02   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    19   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    20   6     0.02   0.00   0.00     0.00   0.00   0.00     0.10  -0.01  -0.03
    21   1     0.04  -0.33   0.63     0.00  -0.01   0.03    -0.04   0.00   0.02
    22   7    -0.03   0.00  -0.07     0.00   0.00   0.00     0.01   0.00   0.00
    23   6     0.01  -0.01  -0.02     0.00   0.00   0.00    -0.01   0.00   0.01
    24   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02   0.03  -0.07
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    26   1    -0.04   0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1849.3843              3146.7676              3148.5324
 Red. masses --      9.4546                 1.0371                 1.0367
 Frc consts  --     19.0524                 6.0504                 6.0553
 IR Inten    --    448.0516                13.2210                10.7600
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.02   0.03
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.41  -0.22
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24   0.37  -0.40
     6   1     0.00   0.00  -0.01    -0.01   0.00   0.00     0.51   0.28   0.27
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.00   0.00     0.00   0.00   0.00     0.02  -0.02   0.03
     9   1    -0.02   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.03   0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.02   0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.06   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.00   0.02    -0.53   0.00  -0.35    -0.01   0.00   0.00
    15   6     0.00   0.00   0.00     0.04  -0.03  -0.01     0.00   0.00   0.00
    16   8    -0.40   0.05   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.14  -0.07  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01  -0.03   0.00    -0.11  -0.15   0.44     0.00   0.00   0.01
    19   1     0.02  -0.01  -0.02     0.22   0.55   0.03     0.00   0.01   0.00
    20   6     0.67  -0.09  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.06  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.05   0.00   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.16   0.18  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.05   0.00   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.02  -0.05  -0.01     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3165.8358              3173.1374              3221.9788
 Red. masses --      1.0849                 1.0844                 1.1030
 Frc consts  --      6.4067                 6.4331                 6.7463
 IR Inten    --      3.7279                 4.9190                20.9518
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.04   0.05  -0.06     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.04   0.03     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.03   0.05  -0.05     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.07  -0.04  -0.04     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.44  -0.56   0.68     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.08   0.00  -0.06     0.00   0.00   0.00     0.63   0.00   0.41
    15   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.06  -0.03  -0.07
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01  -0.02   0.05     0.00   0.00   0.00    -0.12  -0.13   0.38
    19   1    -0.03  -0.06   0.00     0.00   0.00   0.00     0.17   0.46   0.01
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.03  -0.07  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.42   0.89   0.10     0.00   0.00   0.00     0.03   0.08   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3225.2031              3237.6159              3240.9026
 Red. masses --      1.1032                 1.1047                 1.1051
 Frc consts  --      6.7613                 6.8224                 6.8389
 IR Inten    --     18.7084                 9.4504                 7.7508
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.01
     3   6    -0.06  -0.03  -0.07     0.00   0.00   0.00     0.04  -0.08   0.01
     4   1    -0.14   0.34   0.18     0.00   0.00   0.00    -0.24   0.64   0.36
     5   1     0.19  -0.31   0.32     0.00   0.00   0.00    -0.25   0.38  -0.43
     6   1     0.61   0.33   0.31     0.00   0.00   0.00     0.01  -0.01   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.04  -0.05   0.07     0.00   0.00   0.00    -0.04   0.06  -0.07
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.04   0.07  -0.06     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.19  -0.22   0.71     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.23  -0.58  -0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.03  -0.08  -0.01     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3602.0969              3606.6607              3686.8956
 Red. masses --      1.0551                 1.0552                 1.0908
 Frc consts  --      8.0662                 8.0872                 8.7360
 IR Inten    --     47.5073                43.8820                66.3161
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00  -0.02  -0.06     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     9   1     0.01  -0.01   0.04     0.14  -0.23   0.82     0.00   0.01  -0.02
    10   1     0.00   0.02   0.00    -0.11   0.49  -0.03    -0.01   0.04   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.13  -0.32   0.36     0.01   0.01  -0.02    -0.23  -0.53   0.65
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.22   0.76   0.34    -0.01  -0.03  -0.02    -0.12  -0.43  -0.21
    22   7    -0.01  -0.03  -0.05     0.00   0.00   0.00     0.02   0.07  -0.03
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.01   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3688.1503              3936.4640              3950.6518
 Red. masses --      1.0914                 1.0669                 1.0668
 Frc consts  --      8.7465                 9.7409                 9.8099
 IR Inten    --     95.1890               256.3285               218.3315
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7     0.02  -0.07   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.07   0.12  -0.48     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.19   0.84  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00    -0.06   0.00   0.02     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.95  -0.09  -0.28    -0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.03  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.00   0.00     0.93  -0.12  -0.35
    25   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01   0.02
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2454.110235356.611886226.40818
           X            0.99936  -0.02164  -0.02857
           Y            0.02245   0.99935   0.02821
           Z            0.02794  -0.02884   0.99919
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03529     0.01617     0.01391
 Rotational constants (GHZ):           0.73540     0.33692     0.28985
 Zero-point vibrational energy     611252.9 (Joules/Mol)
                                  146.09294 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     31.83    44.55    71.15    85.44   127.78
          (Kelvin)            158.07   162.53   191.43   226.53   261.60
                              297.70   303.99   343.13   351.81   428.62
                              430.43   445.22   463.56   521.37   551.67
                              735.80   745.06   770.36   780.45   808.17
                              816.20   900.73   915.94   969.50  1013.25
                             1127.43  1136.05  1237.06  1242.42  1410.58
                             1413.33  1539.70  1548.63  1596.69  1605.23
                             1705.47  1709.26  1765.77  1791.55  1799.50
                             1802.75  1873.07  1877.50  1975.28  1985.92
                             2042.75  2070.94  2127.73  2132.64  2153.71
                             2162.85  2226.36  2232.36  2236.58  2246.31
                             2458.61  2468.70  2610.33  2660.85  4527.49
                             4530.03  4554.93  4565.43  4635.70  4640.34
                             4658.20  4662.93  5182.61  5189.17  5304.61
                             5306.42  5663.69  5684.10
 
 Zero-point correction=                           0.232814 (Hartree/Particle)
 Thermal correction to Energy=                    0.249914
 Thermal correction to Enthalpy=                  0.250858
 Thermal correction to Gibbs Free Energy=         0.185178
 Sum of electronic and zero-point Energies=          -2747.357000
 Sum of electronic and thermal Energies=             -2747.339900
 Sum of electronic and thermal Enthalpies=           -2747.338956
 Sum of electronic and thermal Free Energies=        -2747.404636
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.824             59.837            138.236
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.770
 Vibrational            155.046             53.875             61.344
 Vibration     1          0.593              1.985              6.434
 Vibration     2          0.594              1.984              5.767
 Vibration     3          0.595              1.978              4.839
 Vibration     4          0.597              1.974              4.478
 Vibration     5          0.602              1.957              3.686
 Vibration     6          0.606              1.941              3.271
 Vibration     7          0.607              1.939              3.217
 Vibration     8          0.613              1.920              2.901
 Vibration     9          0.621              1.894              2.580
 Vibration    10          0.630              1.864              2.310
 Vibration    11          0.641              1.830              2.071
 Vibration    12          0.643              1.824              2.033
 Vibration    13          0.656              1.782              1.814
 Vibration    14          0.660              1.772              1.770
 Vibration    15          0.691              1.678              1.429
 Vibration    16          0.692              1.675              1.422
 Vibration    17          0.699              1.656              1.365
 Vibration    18          0.707              1.631              1.299
 Vibration    19          0.736              1.550              1.112
 Vibration    20          0.753              1.506              1.026
 Vibration    21          0.867              1.225              0.630
 Vibration    22          0.873              1.210              0.615
 Vibration    23          0.890              1.172              0.575
 Vibration    24          0.898              1.156              0.560
 Vibration    25          0.917              1.114              0.520
 Vibration    26          0.923              1.102              0.509
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.667231D-85        -85.175724       -196.124352
 Total V=0       0.814736D+22         21.911017         50.451981
 Vib (Bot)       0.571590-100       -100.242915       -230.817843
 Vib (Bot)    1  0.936325D+01          0.971426          2.236792
 Vib (Bot)    2  0.668633D+01          0.825187          1.900064
 Vib (Bot)    3  0.418037D+01          0.621215          1.430400
 Vib (Bot)    4  0.347786D+01          0.541311          1.246416
 Vib (Bot)    5  0.231559D+01          0.364662          0.839664
 Vib (Bot)    6  0.186429D+01          0.270514          0.622881
 Vib (Bot)    7  0.181189D+01          0.258133          0.594373
 Vib (Bot)    8  0.153107D+01          0.184994          0.425964
 Vib (Bot)    9  0.128503D+01          0.108914          0.250784
 Vib (Bot)   10  0.110398D+01          0.042960          0.098920
 Vib (Bot)   11  0.961100D+00         -0.017231         -0.039677
 Vib (Bot)   12  0.939557D+00         -0.027077         -0.062346
 Vib (Bot)   13  0.822740D+00         -0.084737         -0.195115
 Vib (Bot)   14  0.800223D+00         -0.096789         -0.222865
 Vib (Bot)   15  0.639124D+00         -0.194415         -0.447657
 Vib (Bot)   16  0.635988D+00         -0.196551         -0.452575
 Vib (Bot)   17  0.611272D+00         -0.213765         -0.492213
 Vib (Bot)   18  0.582684D+00         -0.234567         -0.540110
 Vib (Bot)   19  0.505005D+00         -0.296705         -0.683188
 Vib (Bot)   20  0.470414D+00         -0.327520         -0.754142
 Vib (Bot)   21  0.318105D+00         -0.497430         -1.145374
 Vib (Bot)   22  0.312320D+00         -0.505400         -1.163726
 Vib (Bot)   23  0.297180D+00         -0.526980         -1.213416
 Vib (Bot)   24  0.291404D+00         -0.535504         -1.233043
 Vib (Bot)   25  0.276237D+00         -0.558718         -1.286496
 Vib (Bot)   26  0.272025D+00         -0.565392         -1.301863
 Vib (V=0)       0.697952D+07          6.843825         15.758490
 Vib (V=0)    1  0.987659D+01          0.994607          2.290167
 Vib (V=0)    2  0.720499D+01          0.857634          1.974774
 Vib (V=0)    3  0.471016D+01          0.673036          1.549723
 Vib (V=0)    4  0.401361D+01          0.603535          1.389692
 Vib (V=0)    5  0.286896D+01          0.457724          1.053948
 Vib (V=0)    6  0.243018D+01          0.385638          0.887964
 Vib (V=0)    7  0.237962D+01          0.376507          0.866940
 Vib (V=0)    8  0.211064D+01          0.324414          0.746991
 Vib (V=0)    9  0.187888D+01          0.273899          0.630676
 Vib (V=0)   10  0.171193D+01          0.233485          0.537620
 Vib (V=0)   11  0.158338D+01          0.199585          0.459562
 Vib (V=0)   12  0.156432D+01          0.194324          0.447449
 Vib (V=0)   13  0.146276D+01          0.165172          0.380323
 Vib (V=0)   14  0.144359D+01          0.159443          0.367131
 Vib (V=0)   15  0.131147D+01          0.117758          0.271147
 Vib (V=0)   16  0.130900D+01          0.116940          0.269263
 Vib (V=0)   17  0.128972D+01          0.110495          0.254423
 Vib (V=0)   18  0.126780D+01          0.103052          0.237285
 Vib (V=0)   19  0.121065D+01          0.083020          0.191161
 Vib (V=0)   20  0.118651D+01          0.074270          0.171012
 Vib (V=0)   21  0.109261D+01          0.038467          0.088572
 Vib (V=0)   22  0.108953D+01          0.037239          0.085745
 Vib (V=0)   23  0.108165D+01          0.034087          0.078487
 Vib (V=0)   24  0.107872D+01          0.032909          0.075775
 Vib (V=0)   25  0.107123D+01          0.029884          0.068810
 Vib (V=0)   26  0.106921D+01          0.029062          0.066918
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.323860D+07          6.510357         14.990652
 
                                                Ala_RR_Trans_Neu_CuCl_2 from SS c
 onfig
                                                             IR Spectrum
 
     33      33 33      33333333                                     1111111111111111111111111111                                    
     99      66 66      22221111                                     88775555544444333322221111009988777666555555333322222211111     
     53      88 00      43227644                                     4110655409873287005542881177886698073266431186209943108531185432
     16      87 72      18523697                                     9469152737299003523157856060204004447672258132299858172733099912
 
     XX      XX XX      XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX      X                                                       XXXX  X X   XX X XXX XXXX         X   XX X      X               
     XX                                                              XX      X   XX     X  XXX                       X               
     XX                                                              XX          XX     X    X                                       
     XX                                                              XX          XX     X                                            
      X                                                              XX           X                                                  
                                                                     XX           X                                                  
                                                                     XX           X                                                  
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001805   -0.000000668    0.000005684
      2        6           0.000000483    0.000001121   -0.000000949
      3        6           0.000000026    0.000003853    0.000004424
      4        1           0.000001332    0.000004822    0.000003517
      5        1           0.000000850    0.000004215    0.000005757
      6        1          -0.000000734    0.000004234    0.000006725
      7        7           0.000001522    0.000001511   -0.000000901
      8        1          -0.000000583    0.000001390    0.000000731
      9        1           0.000002543    0.000004504    0.000000543
     10        1           0.000002282    0.000002467   -0.000001247
     11        8          -0.000001848   -0.000001972    0.000006366
     12        1          -0.000001332    0.000000608    0.000006841
     13        8          -0.000001517   -0.000001046    0.000002495
     14        1          -0.000000638   -0.000003520   -0.000002628
     15        6          -0.000000838   -0.000003652   -0.000002546
     16        8           0.000001220    0.000001546   -0.000000314
     17        1          -0.000001292   -0.000003833   -0.000004328
     18        1          -0.000001653   -0.000005637   -0.000003989
     19        1          -0.000002691   -0.000003932    0.000000703
     20        6           0.000001520    0.000000081   -0.000001934
     21        1          -0.000002455   -0.000004239   -0.000000758
     22        7          -0.000000562   -0.000002646   -0.000002581
     23        6           0.000000715   -0.000001350   -0.000002409
     24        1           0.000001212    0.000001901   -0.000003041
     25        8           0.000001357    0.000002235   -0.000001608
     26        1           0.000000748   -0.000001747   -0.000005556
     27       29           0.000000200   -0.000000241   -0.000002331
     28       17           0.000001939   -0.000000007   -0.000006664
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000006841 RMS     0.000002882
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jul 27 01:18:05 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0295\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\27-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RR_Trans_Neu
 _CuCl_2 from SS config\\1,2\C,-2.2437746006,-0.7435598635,-0.986428248
 7\C,-2.9522840094,0.2988960803,-0.1421438669\C,-4.044975433,-0.2617849
 024,0.7586907436\H,-4.4720743833,0.5479536682,1.3394201253\H,-3.650292
 7295,-1.0100383004,1.4393986896\H,-4.8567365576,-0.7007994165,0.186755
 2984\N,-1.9160964047,1.035091262,0.5969702332\H,-3.3945032595,0.986634
 0354,-0.8609141046\H,-1.8316580457,0.6691853263,1.5370005718\H,-2.1758
 716466,2.005562126,0.6955934823\O,-2.9280642814,-1.6892343511,-1.56426
 94382\H,-3.8666427407,-1.6665540424,-1.3647471639\O,-1.039819552,-0.69
 43839632,-1.1713887471\H,4.7163075312,-0.7910199097,-0.1098092737\C,3.
 8574520789,-0.7391132501,-0.7723564431\O,0.9235812257,-0.3901923778,1.
 3038212595\H,1.946694082,1.0756849739,-1.7951495911\H,4.2017758261,-0.
 2794238134,-1.6922023084\H,3.5224373035,-1.7484294897,-0.9925108014\C,
 2.1096440817,-0.4753254028,1.0764411192\H,1.475927719,-0.471092496,-1.
 6993928163\N,1.6517367636,0.3591164221,-1.1473465251\C,2.7330646065,0.
 1045430341,-0.184055971\H,3.8130428244,-1.0810213731,1.6915368099\O,2.
 893719613,-1.0449892587,1.9614067133\H,3.1256729299,1.0741543695,0.116
 2297701\Cu,-0.0863003336,0.8860320172,-0.2591884371\Cl,0.5372173921,3.
 0457088959,0.1331389206\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.5
 898141\S2=0.752996\S2-1=0.\S2A=0.750007\RMSD=3.514e-09\RMSF=2.882e-06\
 ZeroPoint=0.2328139\Thermal=0.2499143\Dipole=-1.439441,-2.3673731,-1.1
 61608\DipoleDeriv=2.5693512,0.6543837,0.1353279,0.4798359,1.3945486,0.
 6101242,0.0515518,0.5569636,0.8671378,0.2863797,0.2578868,0.1122951,0.
 3253904,0.2418234,0.0093836,0.2413696,0.1399213,0.2961562,-0.0113982,-
 0.0578283,0.0046016,-0.0097045,-0.0103583,-0.0748268,-0.0176981,-0.056
 7707,0.0469434,0.0756259,0.0215085,0.0437716,0.0480918,-0.0243857,-0.0
 767964,0.0790102,-0.0503145,0.0392921,0.0103083,0.0711265,-0.0564428,0
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 0.0919017,-0.0583373,-0.1169588,0.044493,-0.038784,-0.0817633,-0.05415
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 .0830609,0.0967368,-0.1007068,-0.4867483,0.0723894,-0.0448478,-0.01700
 36,0.0050697,0.0435366,0.0304565,0.0035554,-0.008225,-0.0041241,0.3039
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 27724,-0.0611714,-0.0431701,0.2282989,-1.1552305,-0.4920615,-0.2344906
 ,-0.7670089,-1.1025913,-0.3606245,-0.4383002,-0.4118672,-0.6953796,0.4
 801136,0.0862568,0.0440686,0.078432,0.4423251,0.0204899,0.0371142,0.01
 65127,0.4606687,-2.140606,-0.4468987,-0.0367449,-0.2638043,-0.8626844,
 -0.2794777,0.1101769,-0.1563564,-0.6517595,-0.0477285,0.0527225,-0.096
 379,0.0537633,0.068954,-0.0230671,-0.1332257,-0.0067535,-0.0411008,-0.
 0211685,0.0626669,-0.0117418,0.0158467,0.065816,0.067934,-0.010292,0.0
 554965,-0.0097337,-1.9440739,0.3657816,-0.0485638,0.1883069,-0.7061074
 ,0.2309824,0.1366251,0.1686783,-0.8508938,0.2318437,-0.0784444,-0.0005
 452,-0.0396897,0.2997875,-0.0163794,-0.0490285,0.0276154,0.2365112,0.0
 816966,0.0047313,0.0381951,-0.0026417,0.0413791,0.0803479,0.0851065,0.
 055443,-0.0422038,0.0150844,-0.0865073,-0.0099301,-0.0169501,-0.072538
 4,-0.0563955,0.0189536,-0.0384422,0.089831,2.4967773,-0.5381635,0.2670
 686,-0.3929907,0.8000261,-0.5396451,0.2389639,-0.519212,1.3799405,0.31
 61528,0.0684752,0.0022881,0.0124731,0.1799498,-0.0142708,-0.0506438,0.
 007803,0.2368926,-0.9899172,0.2902142,0.0353385,0.2458014,-0.4511996,-
 0.0046306,0.0174707,0.0144954,-0.5941503,0.3628959,-0.211331,0.2114542
 ,-0.1563783,0.1675514,0.0860414,0.360241,-0.0667147,0.302249,0.4582412
 ,-0.0518619,0.057453,-0.047319,0.4206402,0.0017751,0.0590437,0.0051831
 ,0.4574021,-1.2206545,0.367656,-0.3906686,0.4808974,-0.7105773,0.30336
 11,-0.7124925,0.3895495,-0.9925964,0.0800834,0.0153752,-0.0303839,-0.0
 17133,0.0283015,-0.0410212,0.0034163,-0.0090133,0.0098767,2.2306658,0.
 1266368,-0.0181458,0.1725109,1.9565082,0.1363597,0.0953083,0.0962337,1
 .2001331,-0.7674309,-0.1481565,-0.0351828,-0.1077622,-1.2508251,-0.069
 673,-0.0447547,-0.089236,-0.7084178\Polar=180.3287299,3.3169481,150.38
 3013,-2.1432033,4.5083961,136.8449189\PG=C01 [X(C6H14Cl1Cu1N2O4)]\NIma
 g=0\\1.01562683,0.08306667,0.54713519,-0.08000945,0.20158950,0.4164263
 2,-0.10213939,0.02428331,0.02023577,0.54455653,0.04215073,-0.14151913,
 -0.03145997,-0.01668823,0.55391367,0.03389811,-0.03470077,-0.13546992,
 0.02697290,-0.04363021,0.57250096,-0.01575021,0.00398270,0.01737575,-0
 .13491422,-0.03341496,0.04543717,0.56453429,0.01380511,0.02013412,-0.0
 1303052,-0.02918875,-0.10327638,0.02247785,-0.02972556,0.61161618,0.01
 294314,0.00582766,-0.01341062,0.05510519,0.03263498,-0.13663999,0.0548
 8712,0.02548301,0.57935818,-0.00172210,-0.00610284,0.00084009,-0.01325
 954,0.01860685,0.01666987,-0.09260585,0.08493463,0.05856316,0.10011159
 ,-0.00289007,-0.00251566,0.00134411,-0.00776728,0.01089902,0.01033956,
 0.08752496,-0.21810538,-0.11838386,-0.08976903,0.23068574,0.00060865,0
 .00370502,-0.00079197,0.00817594,-0.01650640,-0.01324510,0.06068469,-0
 .11463918,-0.13245378,-0.06820744,0.12495109,0.14025460,0.00220709,-0.
 00075917,-0.00057202,0.00892575,-0.02046067,0.01875638,-0.09521845,0.0
 7459814,-0.06814863,-0.00497663,0.00714954,-0.00855085,0.09854076,0.00
 056084,-0.00024650,-0.00130612,0.00367994,-0.00731096,0.00662768,0.073
 68338,-0.18852124,0.12177908,0.00841958,-0.01534512,0.01663412,-0.0787
 7599,0.19909753,-0.00128772,0.00205633,0.00029414,-0.00755175,0.013542
 49,-0.01556005,-0.06562662,0.12077408,-0.16169053,0.00691042,-0.012786
 94,0.01393310,0.06929808,-0.13496480,0.17381085,-0.00149606,-0.0021200
 3,-0.00158772,-0.01521935,-0.00721413,-0.01433429,-0.20835270,-0.08595
 957,-0.11206056,0.01142955,0.00523893,0.00712406,-0.00807133,-0.004881
 40,-0.00525410,0.22308754,-0.00017167,-0.00073803,-0.00037018,-0.00585
 062,-0.00584896,-0.00794072,-0.08524334,-0.09586354,-0.05914538,-0.019
 97644,-0.00973346,-0.01304218,0.01836102,0.01181484,0.01209604,0.09439
 402,0.09964836,-0.00028427,-0.00106481,0.00040324,0.01546795,0.0092200
 4,0.01358619,-0.11375513,-0.06152533,-0.13491057,-0.01439691,-0.006255
 99,-0.00973323,-0.01375619,-0.00998284,-0.01032131,0.12000589,0.067781
 10,0.14260278,0.00210561,-0.00049083,0.00231856,-0.14598266,-0.0280851
 6,-0.02892493,-0.03031130,-0.02059107,-0.02184702,0.00314408,0.0008845
 1,-0.00210137,0.00229373,0.00046595,0.00005756,-0.00428407,-0.00444637
 ,0.00523499,0.34723232,-0.02130036,-0.02499529,-0.02354046,-0.04797810
 ,-0.12894095,-0.01968665,-0.01582647,-0.00920594,-0.01134279,0.0007967
 2,0.00106395,0.00009314,0.00125078,0.00050954,-0.00138644,-0.00240616,
 -0.00039349,0.00230949,-0.05121094,0.72876522,-0.01262052,-0.01326228,
 -0.01425534,-0.06608999,-0.02658623,-0.12748733,0.01074144,0.00805109,
 0.01153221,-0.00098794,0.00024647,0.00117479,0.00065388,-0.00031473,0.
 00110706,0.00281847,0.00195328,-0.00152942,0.07897466,-0.03396944,0.62
 828128,-0.00944828,0.01513324,-0.01064906,-0.09582039,0.07108844,-0.07
 455790,0.01036655,-0.01936674,0.01854399,0.00100234,0.00064502,-0.0007
 8563,-0.00367455,-0.00168370,0.00352697,0.00106302,0.00039128,-0.00092
 713,-0.01344769,0.01243436,-0.02043393,0.11183712,0.01143605,-0.018168
 65,0.02013361,0.07939505,-0.17417361,0.11968865,0.00262691,-0.00781670
 ,0.00826382,-0.00012120,0.00089834,-0.00046825,-0.00193152,0.00062389,
 0.00094893,0.00019319,0.00022504,-0.00015889,-0.01284052,0.01113415,-0
 .01811726,-0.07575336,0.18568785,0.00610128,-0.01043139,0.01927774,-0.
 07080801,0.10640543,-0.16677801,-0.00704614,0.01517430,-0.01331528,-0.
 00099523,-0.00056226,0.00052212,0.00337096,0.00111559,-0.00137277,-0.0
 0013025,-0.00018103,0.00131471,-0.01183111,0.00897532,-0.01625698,0.08
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 NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.
 Job cpu time:       6 days 14 hours  7 minutes 27.4 seconds.
 File lengths (MBytes):  RWF=   1272 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Tue Jul 27 01:18:06 2021.
